10143 lines
490 KiB
Plaintext
10143 lines
490 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Thu Jan 16 08:13:26 2020
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Host name : nazare094.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
|
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
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| ibraries_2018.3.222/linux/bin/intel64/icc
|
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C compiler version | icc (ICC) 18.0.3 20180410
|
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
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| ibraries_2018.3.222/linux/bin/intel64/icpc
|
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C++ compiler version | icpc (ICC) 18.0.3 20180410
|
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3
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3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVDZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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Charge=1.0 Atoms=1
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H 0.0000000 0.0000000000 0.000
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Charge=17.0 Atoms=1
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Cl 0.00000000 0.0000000000 1.300
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 1.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 1 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 17.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 17 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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|
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
|
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: C(oo,v)
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|
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Symmetry Independent Centres
|
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----------------------------
|
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17 : 0.00000000 0.00000000 0.03641727 Isotope 1
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1 : 0.00000000 0.00000000 -1.26358273 Isotope 1
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The following elements were found: X Y
|
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|
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|
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SYMGRP: Point group information
|
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|
-------------------------------
|
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|
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@ Full point group is: C(oo,v)
|
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@ Represented as: C2v
|
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|
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
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|
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* The point group was generated by:
|
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|
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Reflection in the yz-plane
|
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Reflection in the xz-plane
|
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|
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* Group multiplication table
|
|||
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|
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|
| E C2z Oxz Oyz
|
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-----+--------------------
|
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E | E C2z Oxz Oyz
|
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C2z | C2z E Oyz Oxz
|
|||
|
Oxz | Oxz Oyz E C2z
|
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Oyz | Oyz Oxz C2z E
|
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|
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* Character table
|
|||
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|
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|
| E C2z Oxz Oyz
|
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|
-----+--------------------
|
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A1 | 1 1 1 1
|
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B1 | 1 -1 1 -1
|
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B2 | 1 -1 -1 1
|
|||
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A2 | 1 1 -1 -1
|
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|
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|
* Direct product table
|
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|
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|
| A1 B1 B2 A2
|
|||
|
-----+--------------------
|
|||
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A1 | A1 B1 B2 A2
|
|||
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B1 | B1 A1 A2 B2
|
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B2 | B2 A2 A1 B1
|
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A2 | A2 B2 B1 A1
|
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|
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|
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Isotopic Masses
|
|||
|
---------------
|
|||
|
|
|||
|
H 1.007825
|
|||
|
Cl 34.968853
|
|||
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|
|||
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Total mass: 35.976678 amu
|
|||
|
Natural abundance: 75.759 %
|
|||
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|
|||
|
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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|
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|
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Atoms and basis sets
|
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--------------------
|
|||
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|
|||
|
Number of atom types : 2
|
|||
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Total number of atoms: 2
|
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|
|||
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Basis set used is "cc-pVDZ" from the basis set library.
|
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|
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|
label atoms charge prim cont basis
|
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----------------------------------------------------------------------
|
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|
H 1 1.0000 7 5 [4s1p|2s1p]
|
|||
|
Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
|
|||
|
----------------------------------------------------------------------
|
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|
total: 2 18.0000 49 24
|
|||
|
----------------------------------------------------------------------
|
|||
|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
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|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
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|
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|
|
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|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.2635827271
|
|||
|
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0364172729
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 2 2 2 0
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 H z 3
|
|||
|
2 Cl z 6
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
3 H x 1
|
|||
|
4 Cl x 4
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
5 H y 2
|
|||
|
6 Cl y 5
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
H Cl
|
|||
|
------ ------
|
|||
|
H : 0.000000
|
|||
|
Cl : 0.687930 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
|
|||
|
between atoms 2 and 1, "Cl " and "H ".
|
|||
|
|
|||
|
Min HX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
|
|||
|
|
|||
|
@ WARNING: Number of short HX and YX bond lengths: 1 0
|
|||
|
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
|||
|
@ WARNING: but "Angstrom" was not specified in .mol file
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: Cl H 0.687930
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 0.463590 0.000000 1.000000 0.000000
|
|||
|
IC 0.463590 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 1090141.24 MHz ( 36.363198 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 13.076923076923 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 13 5 5 1
|
|||
|
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 H s 1
|
|||
|
2 H s 2
|
|||
|
3 H pz 5
|
|||
|
4 Cl s 6
|
|||
|
5 Cl s 7
|
|||
|
6 Cl s 8
|
|||
|
7 Cl s 9
|
|||
|
8 Cl pz 12
|
|||
|
9 Cl pz 15
|
|||
|
10 Cl pz 18
|
|||
|
11 Cl dxx 19
|
|||
|
12 Cl dyy 22
|
|||
|
13 Cl dzz 24
|
|||
|
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
14 H px 3
|
|||
|
15 Cl px 10
|
|||
|
16 Cl px 13
|
|||
|
17 Cl px 16
|
|||
|
18 Cl dxz 21
|
|||
|
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
19 H py 4
|
|||
|
20 Cl py 11
|
|||
|
21 Cl py 14
|
|||
|
22 Cl py 17
|
|||
|
23 Cl dyz 23
|
|||
|
|
|||
|
|
|||
|
Symmetry A2 ( 4)
|
|||
|
|
|||
|
24 Cl dxy 20
|
|||
|
|
|||
|
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
|||
|
|
|||
|
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| Starting in Integral Section (HERMIT) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***************************************************************************************
|
|||
|
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
|||
|
***************************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*************************************************************************
|
|||
|
****************** Output from HERMIT input processing ******************
|
|||
|
*************************************************************************
|
|||
|
|
|||
|
|
|||
|
Default print level: 1
|
|||
|
|
|||
|
* Nuclear model: Point charge
|
|||
|
|
|||
|
Calculation of one- and two-electron Hamiltonian integrals.
|
|||
|
|
|||
|
The following one-electron property integrals are calculated as requested:
|
|||
|
- overlap integrals
|
|||
|
- dipole length integrals
|
|||
|
- Geometrical derivatives of overlap integrals
|
|||
|
- Geometrical derivatives of one-electron Hamiltonian integrals
|
|||
|
|
|||
|
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
|
|||
|
|
|||
|
************************************************************************
|
|||
|
************************** Output from HERINT **************************
|
|||
|
************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Nuclear contribution to dipole moments
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
au Debye C m (/(10**-30)
|
|||
|
|
|||
|
z -0.64448909 -1.63812776 -5.46420604
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 10804 ( 23.9% )
|
|||
|
HERMIT - Megabytes written: 0.131
|
|||
|
|
|||
|
Total CPU time used in HERMIT: 0.07 seconds
|
|||
|
Total wall time used in HERMIT: 0.04 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 3 3 3 3
|
|||
|
NCCEXCI for triplet: 3 3 3 3
|
|||
|
|
|||
|
*** Output from Huckel module :
|
|||
|
|
|||
|
Using EWMO model: T
|
|||
|
Using EHT model: F
|
|||
|
Number of Huckel orbitals each symmetry: 9 3 3 1
|
|||
|
|
|||
|
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
|||
|
which normally is better than Extended Huckel Theory.
|
|||
|
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 1
|
|||
|
-104.885308 -10.722952 -8.077333 -2.649334 -0.636501
|
|||
|
-0.243551 -0.222224 -0.029975 -0.008969
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-8.072200 -0.506400 -0.055556
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-8.072200 -0.506400 -0.055556
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 4
|
|||
|
-0.055556
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 16 08:13:26 2020
|
|||
|
Host name : nazare094.cluster
|
|||
|
|
|||
|
Title lines from ".mol" input file:
|
|||
|
CO/Scan
|
|||
|
Dalton Run w/o symmetry
|
|||
|
|
|||
|
Print level on unit LUPRI = 2 is 0
|
|||
|
Print level on unit LUW4 = 2 is 5
|
|||
|
|
|||
|
@ (Integral direct) CC calculation.
|
|||
|
|
|||
|
@ This is a combination run starting with
|
|||
|
@ a restricted, closed shell Hartree-Fock calculation
|
|||
|
|
|||
|
|
|||
|
Initial molecular orbitals are obtained according to
|
|||
|
".MOSTART EWMO " input option
|
|||
|
|
|||
|
Wave function specification
|
|||
|
============================
|
|||
|
|
|||
|
For the specification of the Coupled Cluster: see later.
|
|||
|
|
|||
|
@ Wave function type --- CC ---
|
|||
|
@ Number of closed shell electrons 18
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 4 (point group: C2v)
|
|||
|
@ Reference state symmetry 1 (irrep name : A1 )
|
|||
|
|
|||
|
Orbital specifications
|
|||
|
======================
|
|||
|
@ Abelian symmetry species All | 1 2 3 4
|
|||
|
@ | A1 B1 B2 A2
|
|||
|
--- | --- --- --- ---
|
|||
|
@ Total number of orbitals 24 | 13 5 5 1
|
|||
|
@ Number of basis functions 24 | 13 5 5 1
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 9 | 5 2 2 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 18 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
@ 1 -458.944644821 2.31D+00 -4.59D+02 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.998506
|
|||
|
@ MULPOP H 0.19; Cl -0.19;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -459.252340920 4.08D-01 -3.08D-01 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.992136
|
|||
|
@ MULPOP H -0.62; Cl 0.62;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -459.266721073 1.08D-01 -1.44D-02 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.993206
|
|||
|
@ MULPOP H -0.63; Cl 0.63;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -459.267982898 1.82D-02 -1.26D-03 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.993053
|
|||
|
@ MULPOP H -0.63; Cl 0.63;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -459.268028912 2.17D-03 -4.60D-05 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.993032
|
|||
|
@ MULPOP H -0.62; Cl 0.62;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -459.268029514 3.90D-04 -6.02D-07 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.993039
|
|||
|
@ MULPOP H -0.62; Cl 0.62;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -459.268029530 8.62D-05 -1.60D-08 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.993038
|
|||
|
@ MULPOP H -0.62; Cl 0.62;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -459.268029531 1.48D-05 -9.17D-10 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.993038
|
|||
|
@ MULPOP H -0.62; Cl 0.62;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -459.268029531 5.01D-07 -2.94D-11 5 2 2 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -459.268029531016 5.01D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Number of electrons : 18
|
|||
|
Orbital occupations : 5 2 2 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 A1 -104.81752835 -10.59704017 -8.08244543 -1.30469078 -0.70466671
|
|||
|
0.21376591 0.49394129 0.78801612 0.96565034 1.16047493
|
|||
|
1.94504320 3.38986909 5.41625123
|
|||
|
|
|||
|
2 B1 -8.04584360 -0.49289828 0.71936674 0.89374725 2.14613366
|
|||
|
|
|||
|
|
|||
|
3 B2 -8.04584360 -0.49289828 0.71936674 0.89374725 2.14613366
|
|||
|
|
|||
|
|
|||
|
4 A2 0.96565034
|
|||
|
|
|||
|
E(LUMO) : 0.21376591 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.49289828 au (symmetry 2)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.70666419 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.024 0.006
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -459.268029531016
|
|||
|
@ Nuclear repulsion: 13.076923076923
|
|||
|
@ Electronic energy: -472.344952607939
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000501038
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 16 08:13:26 2020
|
|||
|
Host name : nazare094.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 16Jan20 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (A1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 H :s 0.0004 0.0267 0.0522 -1.0669 -0.8775 -0.2204 -1.3096
|
|||
|
2 H :s -0.0001 -0.0099 -0.0267 0.4821 0.4070 2.9133 -0.4018
|
|||
|
3 H :pz 0.0001 0.0067 0.0117 -0.1348 -0.0803 -0.0136 0.1226
|
|||
|
4 Cl :s -1.0000 -0.0013 -0.0025 0.0282 0.0170 0.0430 -0.0265
|
|||
|
5 Cl :s -0.0003 0.9937 -0.0375 0.1995 0.1205 0.2563 -0.1666
|
|||
|
6 Cl :s -0.0009 -0.0015 -0.0224 -0.5336 0.6358 0.1102 -0.1476
|
|||
|
7 Cl :s -0.0002 0.0016 0.0101 0.1183 0.1764 -2.4634 1.5768
|
|||
|
8 Cl :pz 0.0001 -0.0188 -0.9936 -0.1002 -0.0710 -0.0168 0.0474
|
|||
|
9 Cl :pz 0.0001 0.0080 0.0176 0.0855 0.6668 0.0656 0.4373
|
|||
|
10 Cl :pz -0.0000 -0.0007 -0.0044 -0.0942 -0.1232 0.7252 -1.7541
|
|||
|
11 Cl :dxx 0.0003 -0.0028 -0.0006 0.0012 0.0133 0.0594 0.0996
|
|||
|
12 Cl :dyy 0.0003 -0.0028 -0.0006 0.0012 0.0133 0.0594 0.0996
|
|||
|
13 Cl :dzz 0.0002 -0.0039 -0.0022 -0.0100 -0.0278 0.0306 -0.1633
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13
|
|||
|
1 H :s -0.4342 0.0000 -0.4321 1.3033 -0.2473 12.3239
|
|||
|
2 H :s -0.3667 -0.0000 -2.6484 -0.1904 -1.5194 -6.3389
|
|||
|
3 H :pz -0.0299 -0.0000 -0.2804 -1.3701 -0.1957 2.7262
|
|||
|
4 Cl :s -0.1026 -0.0000 -0.2025 0.2018 -0.0459 -0.6479
|
|||
|
5 Cl :s -0.6513 -0.0000 -1.3306 1.3491 0.3653 -4.3925
|
|||
|
6 Cl :s -1.4796 -0.0000 -3.0851 2.5459 3.2533 -8.6172
|
|||
|
7 Cl :s 2.8976 0.0000 6.8798 -2.9618 2.7212 4.2465
|
|||
|
8 Cl :pz -0.1531 0.0000 0.0194 -0.1520 -0.0147 1.5997
|
|||
|
9 Cl :pz -1.3672 0.0000 0.5555 0.0768 0.1014 6.5020
|
|||
|
10 Cl :pz 1.0732 -0.0000 -1.7860 0.7731 -0.7803 -2.8888
|
|||
|
11 Cl :dxx -0.0076 -0.5000 -0.3525 0.1874 -1.2085 0.4103
|
|||
|
12 Cl :dyy -0.0076 0.5000 -0.3525 0.1874 -1.2085 0.4103
|
|||
|
13 Cl :dzz -0.4142 -0.0000 0.0300 -0.6504 -1.1473 -1.0482
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5
|
|||
|
1 H :px -0.0006 -0.0403 0.1747 -0.1919 1.8751
|
|||
|
2 Cl :px -1.0000 0.0047 0.1552 0.0798 -0.3308
|
|||
|
3 Cl :px 0.0012 -0.9756 1.5889 0.6289 -1.5921
|
|||
|
4 Cl :px 0.0005 -0.0016 -1.9539 -0.5503 0.6497
|
|||
|
5 Cl :dxz 0.0008 0.0218 -0.1220 0.8441 1.2947
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5
|
|||
|
1 H :py -0.0006 -0.0403 0.1747 -0.1919 1.8751
|
|||
|
2 Cl :py -1.0000 0.0047 0.1552 0.0798 -0.3308
|
|||
|
3 Cl :py 0.0012 -0.9756 1.5889 0.6289 -1.5921
|
|||
|
4 Cl :py 0.0005 -0.0016 -1.9539 -0.5503 0.6497
|
|||
|
5 Cl :dyz 0.0008 0.0218 -0.1220 0.8441 1.2947
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 Cl :dxy 1.0000
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.05 seconds
|
|||
|
Total wall time used in SIRIUS : 0.01 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 16 08:13:26 2020
|
|||
|
Host name : nazare094.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
NOTE: 1 warnings have been issued.
|
|||
|
Check output, result, and error files for "WARNING".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 52
|
|||
|
Number of t2 amplitudes : 2653
|
|||
|
Total number of amplitudes in ccsd : 2705
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -459.4204384440920421
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -459.4204376924178064
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -459.4207847519688244
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -459.4207931294196214
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -459.4207892349817826
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -459.4207893581930762
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -459.4207894158537329
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -459.4207894094708990
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -459.420789409471
|
|||
|
Final 2-norm of the CC vector function: 6.51244416D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.2680295310
|
|||
|
|
|||
|
Total MP2 energy: -459.4204384441
|
|||
|
|
|||
|
Total CC2 energy: -459.4207894095
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------+
|
|||
|
! CC2 Excitation Energies !
|
|||
|
+--------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2705
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 33
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 34
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 44
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6175040839 16.8031408771
|
|||
|
2 0.8250349994 22.4503443543
|
|||
|
3 0.8469393304 23.0463915231
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -458.803285325611341
|
|||
|
@@ 1 2 -458.595754410108327
|
|||
|
@@ 1 3 -458.573850079030194
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8031 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0235 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9765 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7094
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.981942 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.068567 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.048127 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.052732 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.048127 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.052732 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197001
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034505
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4503 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8573 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.1427 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7580
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 34 | | 0.897417 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.242777 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.242780 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.053682 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.032542 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.032542 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.031164 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.031164 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9645
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197846
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029276
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0464 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7692 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.2308 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9581
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 44 | | 0.699950 |
|
|||
|
| 3 3 | 1 2 | 50 | | -0.699955 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | -0.024804 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | 0.024804 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198765
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022188
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5358
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 33
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 34
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 44
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6031489045 16.4125165766
|
|||
|
2 0.7325391773 19.9334050024
|
|||
|
3 0.7774331808 21.1550329799
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -458.817640504953602
|
|||
|
@@ 1 2 -458.688250232167718
|
|||
|
@@ 1 3 -458.643356228686628
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4125 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1269 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2146 % / 0.6585 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6554
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.982481 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.030126 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | -0.020012 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.023743 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.025657 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | -0.020012 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.023743 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.025657 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199125
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018688
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9334 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6523 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0836 % / 0.2641 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.9284
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 34 | | 0.817176 |
|
|||
|
| 2 2 | 1 2 | 44 | | -0.369864 |
|
|||
|
| 3 3 | 1 2 | 50 | | -0.369863 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.012136 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.013992 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.013992 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9705
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199652
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.011794
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1550 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6359 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0961 % / 0.2680 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.5424
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 34 | | 0.510756 |
|
|||
|
| 1 1 | 3 5 | 35 | | 0.207170 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.582156 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.582175 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 4 4 | 26 25 | (-) 350 | -0.002949 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.004537 |
|
|||
|
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.002908 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.007767 |
|
|||
|
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.005949 |
|
|||
|
| 1 1 1 1 | 5 2 5 4 | 37 26 | (+) 692 | -0.003357 |
|
|||
|
| 1 1 1 1 | 5 2 5 4 | 37 26 | (-) 692 | -0.002545 |
|
|||
|
| 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | -0.002971 |
|
|||
|
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.002833 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.003297 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.007542 |
|
|||
|
| 1 1 1 1 | 5 3 5 5 | 37 35 | (-) 701 | 0.003264 |
|
|||
|
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.003561 |
|
|||
|
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.004502 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.002694 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006831 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.006953 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 45 27 | (-) 1017 | 0.002472 |
|
|||
|
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.003684 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.003421 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.003118 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005109 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.003340 |
|
|||
|
| 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.005641 |
|
|||
|
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.007901 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.004618 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.009183 |
|
|||
|
| 2 1 2 1 | 3 2 2 5 | 46 34 | (+) 1069 | 0.003028 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.003238 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.005265 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.004233 |
|
|||
|
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.004897 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.002920 |
|
|||
|
| 2 1 2 1 | 1 5 2 5 | 44 37 | (-) 983 | -0.002533 |
|
|||
|
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.005673 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004397 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.003780 |
|
|||
|
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.004501 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.002694 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006831 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.006953 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 51 27 | (-) 1302 | 0.002472 |
|
|||
|
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.003685 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.003421 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.003119 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005109 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.003340 |
|
|||
|
| 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.005641 |
|
|||
|
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.007901 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.004618 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.009183 |
|
|||
|
| 3 1 3 1 | 3 2 2 5 | 52 34 | (+) 1360 | 0.003028 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.003238 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.005265 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.004233 |
|
|||
|
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.004896 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.002920 |
|
|||
|
| 3 1 3 1 | 1 5 2 5 | 50 37 | (-) 1262 | -0.002533 |
|
|||
|
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.005673 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004397 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.003780 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.008348 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.002980 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.002980 |
|
|||
|
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.005236 |
|
|||
|
| 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.002517 |
|
|||
|
| 2 2 1 1 | 2 1 5 4 | 14 10 | (+) 1479 | 0.003053 |
|
|||
|
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.006083 |
|
|||
|
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.003064 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.007537 |
|
|||
|
| 2 2 1 1 | 3 2 5 5 | 15 14 | (-) 1497 | -0.002447 |
|
|||
|
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.005946 |
|
|||
|
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.003271 |
|
|||
|
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.009217 |
|
|||
|
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.003641 |
|
|||
|
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.003772 |
|
|||
|
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.005131 |
|
|||
|
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | 0.003335 |
|
|||
|
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.008099 |
|
|||
|
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.002492 |
|
|||
|
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.004430 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.007725 |
|
|||
|
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.003901 |
|
|||
|
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.003884 |
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.003684 |
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.009218 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.004896 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.008099 |
|
|||
|
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.002920 |
|
|||
|
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.003884 |
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.003173 |
|
|||
|
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.003811 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.006226 |
|
|||
|
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.003285 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.003811 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.006226 |
|
|||
|
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.008170 |
|
|||
|
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.003285 |
|
|||
|
| 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.002518 |
|
|||
|
| 3 3 1 1 | 2 1 5 4 | 14 10 | (+) 2040 | 0.003054 |
|
|||
|
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.006085 |
|
|||
|
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.003065 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.007537 |
|
|||
|
| 3 3 1 1 | 3 2 5 5 | 15 14 | (-) 2058 | -0.002447 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.003685 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.009219 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.004897 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.008099 |
|
|||
|
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.002920 |
|
|||
|
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.003884 |
|
|||
|
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.005946 |
|
|||
|
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.003271 |
|
|||
|
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.009220 |
|
|||
|
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.003642 |
|
|||
|
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.003772 |
|
|||
|
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.005132 |
|
|||
|
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | 0.003335 |
|
|||
|
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.008099 |
|
|||
|
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.002492 |
|
|||
|
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.004430 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.007725 |
|
|||
|
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.003901 |
|
|||
|
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.003884 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.003813 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.006226 |
|
|||
|
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.003285 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.003164 |
|
|||
|
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.003812 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.006225 |
|
|||
|
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.003285 |
|
|||
|
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.002833 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9924
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199636
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002414
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 24
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4275300122 11.6336834231
|
|||
|
2 0.6401839543 17.4202915458
|
|||
|
3 0.8837528075 24.0481371917
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -458.993259397277939
|
|||
|
@@ 2 2 -458.780605455159503
|
|||
|
@@ 2 3 -458.537036601965838
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6337 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0216 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9784 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0389
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.987863 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.034315 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.060356 |
|
|||
|
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.031751 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.047576 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.028354 |
|
|||
|
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.028198 |
|
|||
|
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.028198 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198012
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028131
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4203 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5714 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.4286 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3065
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.978487 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.029252 |
|
|||
|
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.036963 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.031811 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.027712 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.027712 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9809
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198566
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023905
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0481 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0529 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9471 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0964
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.974423 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.035131 |
|
|||
|
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.038476 |
|
|||
|
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.032499 |
|
|||
|
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.029028 |
|
|||
|
| 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.028268 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198043
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027907
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4587
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 24
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4133301846 11.2472864579
|
|||
|
2 0.5869203393 15.9709148547
|
|||
|
3 0.8510932279 23.1594248236
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.007459224902675
|
|||
|
@@ 2 2 -458.833869070121182
|
|||
|
@@ 2 3 -458.569696181543634
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2473 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3888 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1702 % / 0.4411 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.7514
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.992105 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.016903 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.025613 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.019269 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.023532 |
|
|||
|
| 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | 0.017952 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199388
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015636
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9709 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6750 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0688 % / 0.2562 %
|
|||
|
|
|||
|
||T1||/||T2|| : 17.5125
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.972438 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.015184 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.013305 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.013305 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199675
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.011402
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1594 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4985 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1180 % / 0.3835 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.0856
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.962838 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.018586 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9630
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199498
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014163
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 27
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 28
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4275300122 11.6336834231
|
|||
|
2 0.6401839543 17.4202915458
|
|||
|
3 0.8837528075 24.0481371917
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -458.993259397277939
|
|||
|
@@ 3 2 -458.780605455159503
|
|||
|
@@ 3 3 -458.537036601965838
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6337 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0216 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9784 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0389
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.987863 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.028198 |
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.028354 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.034315 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.047576 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.060356 |
|
|||
|
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.031751 |
|
|||
|
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.028198 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198012
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028131
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4203 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5714 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.4286 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3065
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.978487 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.027712 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.029252 |
|
|||
|
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.036963 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.031811 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.027712 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9809
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198566
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023905
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0481 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0529 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9471 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0964
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.974423 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.032499 |
|
|||
|
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.029028 |
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.035131 |
|
|||
|
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | 0.038476 |
|
|||
|
| 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.028268 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198043
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027907
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4587
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 27
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 28
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4133301846 11.2472864579
|
|||
|
2 0.5869203393 15.9709148547
|
|||
|
3 0.8510932279 23.1594248236
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.007459224902675
|
|||
|
@@ 3 2 -458.833869070121182
|
|||
|
@@ 3 3 -458.569696181543634
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2473 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3888 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1702 % / 0.4411 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.7514
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.992105 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.016903 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.023532 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.025613 |
|
|||
|
| 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | 0.017952 |
|
|||
|
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.019269 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199388
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015636
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9709 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6750 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0688 % / 0.2562 %
|
|||
|
|
|||
|
||T1||/||T2|| : 17.5125
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.972438 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.013305 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.015184 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.013305 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199675
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.011402
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1594 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4985 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1180 % / 0.3835 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.0856
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.962838 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.018586 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9630
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199498
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014163
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1990
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 9
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8464174012 23.0321891071
|
|||
|
2 0.8469392634 23.0463897001
|
|||
|
3 0.9471658371 25.7736935037
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -458.574372008233695
|
|||
|
@@ 4 2 -458.573850146026189
|
|||
|
@@ 4 3 -458.473623572377335
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0322 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6391 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.3609 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5137
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | -0.697491 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.697539 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.024747 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.024747 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.024746 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.024746 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198634
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023331
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0464 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6092 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.3908 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4202
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.699275 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.699495 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.024787 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.024779 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9897
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198604
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023587
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.7737 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6597 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.3403 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5797
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 16 | | 0.697887 |
|
|||
|
| 3 2 | 2 2 | 10 | | -0.697898 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.025664 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.025664 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.025664 |
|
|||
|
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.025664 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198655
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023154
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3963
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 9
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8092904312 22.0219128617
|
|||
|
2 0.8486470586 23.0928611690
|
|||
|
3 0.9046168183 24.6158758067
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -458.611498978240661
|
|||
|
@@ 4 2 -458.572142350917375
|
|||
|
@@ 4 3 -458.516172591128850
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0219 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6442 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0865 % / 0.2693 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.7358
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.699769 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.699770 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.002828 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.008187 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.002828 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.003081 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004771 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.003081 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.007877 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004771 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.008187 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.007877 |
|
|||
|
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.002825 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.006930 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.004079 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.006755 |
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.004840 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005231 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.011756 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.002596 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.004228 |
|
|||
|
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.003149 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.006681 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.005048 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.007686 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.005526 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.003149 |
|
|||
|
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003130 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.004433 |
|
|||
|
| 1 2 3 1 | 8 2 2 5 | 33 14 | (+) 462 | -0.002538 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005231 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.011756 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.002596 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.005048 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.007686 |
|
|||
|
| 3 1 1 2 | 2 2 5 1 | 14 17 | (+) 542 | -0.002538 |
|
|||
|
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.002825 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.005526 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.006930 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004228 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.004079 |
|
|||
|
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.003149 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.003149 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.006755 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.006681 |
|
|||
|
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003130 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.004840 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.004433 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.005827 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003010 |
|
|||
|
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004089 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004474 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.005160 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.002791 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.008605 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.005827 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.005160 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.005988 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003053 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.002791 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003010 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.011556 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.008605 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.005988 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.006558 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.008399 |
|
|||
|
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004089 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003053 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.008657 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.008399 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004474 |
|
|||
|
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003664 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.005214 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.006943 |
|
|||
|
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.002775 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.007750 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003202 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.002841 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003133 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.003164 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.005520 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.004919 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.005486 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.004345 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.003313 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004433 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.005707 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | (-) 1591 | -0.002397 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.004535 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003676 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003407 |
|
|||
|
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005035 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003676 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003407 |
|
|||
|
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003664 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.005214 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.006943 |
|
|||
|
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.002775 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.004345 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.003313 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.003164 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.005520 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.004919 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.005486 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.007750 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003202 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005035 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.002841 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.004535 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004433 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.005707 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | (-) 1903 | -0.002397 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003133 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9912
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199644
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002386
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0929 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5899 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0856 % / 0.3245 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.5842
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.701124 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.701123 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.010367 |
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.004067 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.008173 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.004067 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.003223 |
|
|||
|
| 3 2 1 1 | 1 1 4 5 | 10 13 | (+) 406 | -0.003671 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.005340 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.003223 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.007882 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.005340 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.008173 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.007882 |
|
|||
|
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | 0.002931 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | -0.007158 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.004145 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.006980 |
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.004984 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005391 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.006980 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | 0.004413 |
|
|||
|
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.003224 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.006863 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.006863 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.005701 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003324 |
|
|||
|
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003128 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.004515 |
|
|||
|
| 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | -0.003128 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005391 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.006980 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.006863 |
|
|||
|
| 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | -0.003128 |
|
|||
|
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.002931 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.005701 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.007158 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004413 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.004145 |
|
|||
|
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.003224 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.003324 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.006980 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.006863 |
|
|||
|
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003128 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.004984 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.004515 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.005967 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.003418 |
|
|||
|
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.004926 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.004403 |
|
|||
|
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.008966 |
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.007429 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.007252 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.006324 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.005967 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.005967 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.010812 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.007253 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.006051 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | 0.005801 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.006324 |
|
|||
|
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004251 |
|
|||
|
| 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | 0.004216 |
|
|||
|
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.003418 |
|
|||
|
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.004420 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003418 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.005967 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.003418 |
|
|||
|
| 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | -0.008966 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.004403 |
|
|||
|
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004926 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | (+) 982 | -0.006246 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.006051 |
|
|||
|
| 1 1 3 2 | 1 7 2 2 | 26 30 | (+) 983 | -0.003938 |
|
|||
|
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | 0.004419 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.004403 |
|
|||
|
| 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | -0.003040 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004403 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | 0.007053 |
|
|||
|
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | -0.005608 |
|
|||
|
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003777 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.005391 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.007053 |
|
|||
|
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | -0.002801 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.010858 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | -0.002943 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | 0.002875 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.003326 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | 0.003256 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.005645 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.005008 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.005608 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.003898 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.004265 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | 0.004566 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | -0.005826 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | -0.002953 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.006270 |
|
|||
|
| 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | -0.003115 |
|
|||
|
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | -0.007053 |
|
|||
|
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | 0.005608 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | -0.003757 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | -0.003560 |
|
|||
|
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005127 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003757 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003560 |
|
|||
|
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003777 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.005391 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.007053 |
|
|||
|
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.002801 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.003898 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004266 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.003257 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.005645 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.005008 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.005608 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.010858 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.002943 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005127 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.002875 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.002953 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006270 |
|
|||
|
| 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003115 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004566 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.005826 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003326 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9934
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199590
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002561
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6159 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.7234 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0572 % / 0.2194 %
|
|||
|
|
|||
|
||T1||/||T2|| : 18.9890
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 16 | | 0.695679 |
|
|||
|
| 3 2 | 2 2 | 10 | | 0.695673 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.012059 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.012060 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199723
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.010518
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 52
|
|||
|
Number of t2 amplitudes : 2653
|
|||
|
Total number of amplitudes in ccsd : 2705
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -459.4207894094708990
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -459.4322610913038716
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -459.4344966715823944
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -459.4345631810190298
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -459.4345585348960412
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -459.4345571906222858
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -459.4345579111672464
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -459.4345578587962109
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -459.4345578576812272
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -459.434557857681
|
|||
|
Final 2-norm of the CC vector function: 5.27969177D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.2680295310
|
|||
|
|
|||
|
Total RSTAR energy: -459.4207894095
|
|||
|
|
|||
|
Total CCSD energy: -459.4345578577
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
Gamma-intermediate calculated
|
|||
|
BF-intermediate calculated
|
|||
|
C-intermediate calculated
|
|||
|
D-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating triplet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Triplet D and CD intermediate calculated
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+---------------------------+
|
|||
|
! CCSD Excitation Energies !
|
|||
|
+---------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2705
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6073454784 16.5267111616
|
|||
|
2 0.8144295389 22.1617550937
|
|||
|
3 0.8420403741 22.9130841391
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -458.827212379257105
|
|||
|
@@ 1 2 -458.620128318827483
|
|||
|
@@ 1 3 -458.592517483611346
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5267 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1233 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8767 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4165
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.972538 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.086369 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.051915 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.068801 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.051915 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.068801 |
|
|||
|
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.044621 |
|
|||
|
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.044621 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9860
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195062
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044167
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1618 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7929 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2071 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7717
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 34 | | 0.889606 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.238033 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.238033 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.078627 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.041837 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.041837 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.047259 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.045366 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.045366 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.047259 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.045366 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.045366 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9629
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195748
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041022
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9131 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6138 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3862 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3959
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 44 | | 0.696532 |
|
|||
|
| 3 3 | 1 2 | 50 | | -0.696532 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 2 4 | 44 25 | 971 | 0.007490 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.006927 |
|
|||
|
| 2 1 2 1 | 1 2 2 5 | 44 34 | 980 | 0.010881 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 44 35 | 981 | -0.012541 |
|
|||
|
| 3 1 3 1 | 1 1 2 4 | 50 25 | 1250 | -0.007490 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.006927 |
|
|||
|
| 3 1 3 1 | 1 2 2 5 | 50 34 | 1259 | -0.010881 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 50 35 | 1260 | 0.012541 |
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 44 44 | 990 | -0.026230 |
|
|||
|
| 2 2 2 2 | 2 1 2 2 | 45 44 | 1034 | -0.017187 |
|
|||
|
| 2 2 2 2 | 2 2 2 2 | 45 45 | 1035 | 0.016410 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 50 50 | 1275 | 0.026230 |
|
|||
|
| 3 3 3 3 | 2 1 2 2 | 51 50 | 1325 | 0.017187 |
|
|||
|
| 3 3 3 3 | 2 2 2 2 | 51 51 | 1326 | -0.016410 |
|
|||
|
| 2 2 1 1 | 1 1 4 4 | 10 10 | 1433 | -0.011845 |
|
|||
|
| 2 2 1 1 | 2 1 4 4 | 11 10 | 1443 | 0.010392 |
|
|||
|
| 2 2 1 1 | 2 1 5 4 | 14 10 | 1479 | 0.018658 |
|
|||
|
| 2 2 1 1 | 1 2 5 4 | 13 11 | 1467 | 0.009560 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 14 13 | 1482 | -0.021194 |
|
|||
|
| 2 2 1 1 | 3 1 5 5 | 15 13 | 1496 | -0.007016 |
|
|||
|
| 1 2 2 1 | 2 1 2 4 | 25 10 | 1688 | -0.014256 |
|
|||
|
| 1 2 2 1 | 3 1 2 4 | 26 10 | 1713 | -0.006601 |
|
|||
|
| 1 2 2 1 | 4 1 2 4 | 27 10 | 1739 | 0.016508 |
|
|||
|
| 1 2 2 1 | 1 1 2 5 | 24 13 | 1667 | -0.007337 |
|
|||
|
| 1 2 2 1 | 2 1 2 5 | 25 13 | 1691 | 0.011847 |
|
|||
|
| 1 2 2 1 | 4 1 2 5 | 27 13 | 1742 | -0.017357 |
|
|||
|
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | 0.012274 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.007348 |
|
|||
|
| 1 2 2 1 | 3 2 2 5 | 26 14 | 1717 | 0.008107 |
|
|||
|
| 1 2 2 1 | 4 2 2 5 | 27 14 | 1743 | 0.007937 |
|
|||
|
| 1 2 2 1 | 5 2 2 5 | 28 14 | 1770 | 0.009537 |
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | -0.029018 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 33 13 | 1919 | 0.020439 |
|
|||
|
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.014484 |
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.027828 |
|
|||
|
| 1 1 2 2 | 3 1 2 2 | 26 24 | 1727 | -0.027660 |
|
|||
|
| 1 1 2 2 | 4 1 2 2 | 27 24 | 1753 | 0.028349 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.018915 |
|
|||
|
| 1 1 2 2 | 5 2 2 2 | 28 25 | 1781 | -0.017624 |
|
|||
|
| 1 1 2 2 | 5 3 2 2 | 28 26 | 1782 | -0.013917 |
|
|||
|
| 1 1 2 2 | 4 4 2 2 | 27 27 | 1756 | 0.013169 |
|
|||
|
| 1 1 2 2 | 5 4 2 2 | 28 27 | 1783 | 0.023776 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | -0.012922 |
|
|||
|
| 4 1 3 2 | 1 3 2 2 | 33 26 | 1932 | -0.007615 |
|
|||
|
| 4 1 3 2 | 1 5 2 2 | 33 28 | 1934 | -0.009122 |
|
|||
|
| 4 4 3 3 | 1 1 2 2 | 33 33 | 1939 | -0.012964 |
|
|||
|
| 3 3 1 1 | 1 1 4 4 | 10 10 | 1994 | 0.011845 |
|
|||
|
| 3 3 1 1 | 2 1 4 4 | 11 10 | 2004 | -0.010392 |
|
|||
|
| 3 3 1 1 | 2 1 5 4 | 14 10 | 2040 | -0.018658 |
|
|||
|
| 3 3 1 1 | 1 2 5 4 | 13 11 | 2028 | -0.009560 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 14 13 | 2043 | 0.021194 |
|
|||
|
| 3 3 1 1 | 3 1 5 5 | 15 13 | 2057 | 0.007016 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | 0.029018 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 17 13 | 2088 | -0.020439 |
|
|||
|
| 1 3 3 1 | 2 1 2 4 | 27 10 | 2300 | 0.014256 |
|
|||
|
| 1 3 3 1 | 3 1 2 4 | 28 10 | 2327 | 0.006601 |
|
|||
|
| 1 3 3 1 | 4 1 2 4 | 29 10 | 2355 | 0.016508 |
|
|||
|
| 1 3 3 1 | 1 1 2 5 | 26 13 | 2277 | 0.007337 |
|
|||
|
| 1 3 3 1 | 2 1 2 5 | 27 13 | 2303 | -0.011847 |
|
|||
|
| 1 3 3 1 | 4 1 2 5 | 29 13 | 2358 | -0.017357 |
|
|||
|
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.012274 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | 0.007348 |
|
|||
|
| 1 3 3 1 | 3 2 2 5 | 28 14 | 2331 | -0.008107 |
|
|||
|
| 1 3 3 1 | 4 2 2 5 | 29 14 | 2359 | 0.007937 |
|
|||
|
| 1 3 3 1 | 5 2 2 5 | 30 14 | 2388 | -0.009537 |
|
|||
|
| 4 4 2 2 | 1 1 2 2 | 17 17 | 2092 | 0.012964 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | 0.012922 |
|
|||
|
| 1 4 3 2 | 3 1 2 2 | 28 17 | 2334 | 0.007615 |
|
|||
|
| 1 4 3 2 | 5 1 2 2 | 30 17 | 2391 | 0.009122 |
|
|||
|
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.014484 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.027828 |
|
|||
|
| 1 1 3 3 | 3 1 2 2 | 28 26 | 2343 | 0.027660 |
|
|||
|
| 1 1 3 3 | 4 1 2 2 | 29 26 | 2371 | 0.028349 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.018915 |
|
|||
|
| 1 1 3 3 | 5 2 2 2 | 30 27 | 2401 | 0.017624 |
|
|||
|
| 1 1 3 3 | 5 3 2 2 | 30 28 | 2402 | 0.013917 |
|
|||
|
| 1 1 3 3 | 4 4 2 2 | 29 29 | 2374 | -0.013169 |
|
|||
|
| 1 1 3 3 | 5 4 2 2 | 30 29 | 2403 | 0.023776 |
|
|||
|
| 3 4 2 1 | 1 1 2 4 | 9 4 | 2540 | 0.020965 |
|
|||
|
| 3 4 2 1 | 1 1 2 5 | 9 5 | 2541 | -0.018185 |
|
|||
|
| 2 4 3 1 | 1 1 2 4 | 15 4 | 2609 | -0.020965 |
|
|||
|
| 2 4 3 1 | 1 1 2 5 | 15 5 | 2610 | 0.018185 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9961
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197599
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006179
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5358
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5942660699 16.1708023503
|
|||
|
2 0.7280563458 19.8114209529
|
|||
|
3 0.7736627644 21.0524347323
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -458.840291787806393
|
|||
|
@@ 1 2 -458.706501511849979
|
|||
|
@@ 1 3 -458.660895093235695
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1708 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6738 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2209 % / 1.1053 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6256
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.982144 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.038031 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.026911 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.034071 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.026911 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.034071 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198669
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023033
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.8114 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3662 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1046 % / 0.5292 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.5211
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 34 | | 0.843273 |
|
|||
|
| 2 2 | 1 2 | 44 | | -0.338669 |
|
|||
|
| 3 3 | 1 2 | 50 | | -0.338668 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.018481 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.018200 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.016908 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.018200 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.016908 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.016175 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.016175 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.016175 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.016175 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199365
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015922
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0524 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4171 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1125 % / 0.4704 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.0596
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 34 | | 0.466302 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.602338 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.602348 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.005552 |
|
|||
|
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.004123 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.009762 |
|
|||
|
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.007745 |
|
|||
|
| 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | -0.003340 |
|
|||
|
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.003826 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.011587 |
|
|||
|
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.003313 |
|
|||
|
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005377 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003260 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006381 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.007249 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 45 27 | (-) 1017 | 0.003076 |
|
|||
|
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.003822 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.003545 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.003559 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005428 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.004956 |
|
|||
|
| 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.003700 |
|
|||
|
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.009986 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006135 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.012427 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.003801 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.007205 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.006236 |
|
|||
|
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.004764 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.003646 |
|
|||
|
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.006146 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004342 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.003663 |
|
|||
|
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005377 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003260 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006381 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.007249 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 51 27 | (-) 1302 | 0.003076 |
|
|||
|
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.003822 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.003545 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.003559 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005428 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.004956 |
|
|||
|
| 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.003700 |
|
|||
|
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.009987 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006135 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.012427 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.003801 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.007205 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.006236 |
|
|||
|
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.004764 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.003646 |
|
|||
|
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.006146 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004342 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.003663 |
|
|||
|
| 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | 0.003452 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.011573 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.003982 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.003982 |
|
|||
|
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.005869 |
|
|||
|
| 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | 0.003452 |
|
|||
|
| 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.003145 |
|
|||
|
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.007107 |
|
|||
|
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.004722 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.009808 |
|
|||
|
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.007896 |
|
|||
|
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.005108 |
|
|||
|
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.011738 |
|
|||
|
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.005106 |
|
|||
|
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005732 |
|
|||
|
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.007816 |
|
|||
|
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | 0.005805 |
|
|||
|
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.010806 |
|
|||
|
| 1 2 2 1 | 5 1 2 5 | 28 13 | (-) 1769 | -0.003200 |
|
|||
|
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.004097 |
|
|||
|
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.006533 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.011915 |
|
|||
|
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.005333 |
|
|||
|
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.004393 |
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.003822 |
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.011738 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.004764 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.010806 |
|
|||
|
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.003646 |
|
|||
|
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.004393 |
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.004607 |
|
|||
|
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.004931 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.009239 |
|
|||
|
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.003982 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.004931 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.009239 |
|
|||
|
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.010348 |
|
|||
|
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.003982 |
|
|||
|
| 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.003145 |
|
|||
|
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.007107 |
|
|||
|
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.004722 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.009808 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.003822 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.011738 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.004764 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.010806 |
|
|||
|
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.003646 |
|
|||
|
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.004393 |
|
|||
|
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.007896 |
|
|||
|
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.005108 |
|
|||
|
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.011738 |
|
|||
|
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.005106 |
|
|||
|
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005732 |
|
|||
|
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.007816 |
|
|||
|
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | 0.005805 |
|
|||
|
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.010806 |
|
|||
|
| 1 3 3 1 | 5 1 2 5 | 30 13 | (-) 2387 | -0.003200 |
|
|||
|
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.004097 |
|
|||
|
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.006533 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.011915 |
|
|||
|
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.005333 |
|
|||
|
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.004393 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.004931 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.009239 |
|
|||
|
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.003982 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.004608 |
|
|||
|
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.004931 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.009239 |
|
|||
|
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.003982 |
|
|||
|
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.003826 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199416
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003054
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4243696454 11.5476854682
|
|||
|
2 0.6366686049 17.3246340228
|
|||
|
3 0.8746371820 23.8000884048
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.010188212273249
|
|||
|
@@ 2 2 -458.797889252765344
|
|||
|
@@ 2 3 -458.559920675639773
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5477 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1677 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8323 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8572
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.983476 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.034066 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.074688 |
|
|||
|
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.037201 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.052797 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.036397 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9897
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197147
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033659
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3246 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5502 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4498 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3102
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.974028 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.041787 |
|
|||
|
| 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | -0.031442 |
|
|||
|
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.051043 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.045793 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.032626 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.032626 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9789
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197535
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031304
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8001 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2420 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7580 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0606
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.966072 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.051714 |
|
|||
|
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.057481 |
|
|||
|
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.046217 |
|
|||
|
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.042860 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9712
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196206
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038771
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4587
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4107811691 11.1779242174
|
|||
|
2 0.5848191230 15.9137378499
|
|||
|
3 0.8434827109 22.9523321199
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.023776688623457
|
|||
|
@@ 2 2 -458.849738734659240
|
|||
|
@@ 2 3 -458.591075146814092
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1779 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2023 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1700 % / 0.6278 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1515
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.991145 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.030946 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.019067 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.027165 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9922
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199201
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017863
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9137 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4935 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0711 % / 0.4354 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.0155
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.972272 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.020227 |
|
|||
|
| 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.015023 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.016856 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.016856 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9729
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199493
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014234
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9523 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0891 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1340 % / 0.7769 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4298
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.962826 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.029288 |
|
|||
|
| 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.023328 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9636
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199087
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019088
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4243696454 11.5476854682
|
|||
|
2 0.6366686049 17.3246340228
|
|||
|
3 0.8746371820 23.8000884048
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.010188212273249
|
|||
|
@@ 3 2 -458.797889252765344
|
|||
|
@@ 3 3 -458.559920675639773
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5477 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1677 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8323 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8572
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.983476 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.036397 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.034066 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.052797 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.074688 |
|
|||
|
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.037201 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9897
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197147
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033659
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3246 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5502 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4498 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3102
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.974028 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | -0.031442 |
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.032626 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.041787 |
|
|||
|
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.051043 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.045793 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.032626 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9789
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197535
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031304
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8001 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2420 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7580 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0606
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.966072 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.046217 |
|
|||
|
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.042860 |
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.051714 |
|
|||
|
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | 0.057481 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9712
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196206
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038771
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4587
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4107811691 11.1779242174
|
|||
|
2 0.5848191230 15.9137378499
|
|||
|
3 0.8434827109 22.9523321199
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.023776688623457
|
|||
|
@@ 3 2 -458.849738734659240
|
|||
|
@@ 3 3 -458.591075146814092
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1779 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2023 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1700 % / 0.6278 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1515
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.991145 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.027165 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.030946 |
|
|||
|
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.019067 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9922
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199201
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017863
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9137 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4935 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0711 % / 0.4354 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.0155
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.972272 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.015023 |
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.016856 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.020227 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.016856 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9729
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199493
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014234
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9523 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0891 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1340 % / 0.7769 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4298
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.962826 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.029288 |
|
|||
|
| 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | -0.023328 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9636
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199087
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019088
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1990
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8405793171 22.8733267558
|
|||
|
2 0.8420396168 22.9130635327
|
|||
|
3 0.9413399810 25.6151638959
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -458.593978540610237
|
|||
|
@@ 4 2 -458.592518240883919
|
|||
|
@@ 4 3 -458.493217876654796
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8733 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3276 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6724 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0349
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | -0.693849 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.693849 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007390 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.019872 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007390 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.009881 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.009881 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.023265 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007359 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.019872 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.023265 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007359 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015051 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | -0.007690 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.030134 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.030134 |
|
|||
|
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.006552 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.012320 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021510 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021510 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014233 |
|
|||
|
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.007905 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.007804 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.010635 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.030134 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021510 |
|
|||
|
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.006552 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014233 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015051 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.012320 |
|
|||
|
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.007905 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | 0.007690 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.007804 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.030134 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021510 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.010635 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.029300 |
|
|||
|
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018649 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.024584 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.014399 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.007033 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.029300 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.029300 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.014399 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.018649 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.006796 |
|
|||
|
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.018649 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.007033 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.029300 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.018649 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.024584 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.006796 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.024584 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.024584 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.021389 |
|
|||
|
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.019023 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.021389 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022555 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011946 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007286 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.013559 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.011512 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.011615 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.019023 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022555 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007906 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.006919 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008245 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.013559 |
|
|||
|
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.021389 |
|
|||
|
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.019023 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.021389 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022555 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007906 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.011512 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.011615 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.019023 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022555 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011946 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007286 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008245 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.013559 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.006919 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.013559 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9938
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197310
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006539
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9131 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2718 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7282 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9711
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.695311 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.695310 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 4 4 | 10 10 | 307 | -0.023650 |
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.010375 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.018625 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.010375 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | 0.009541 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.009541 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.021157 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007002 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | 0.018625 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.021157 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.007002 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014232 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.028967 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.016480 |
|
|||
|
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007324 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.011824 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.020401 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.017326 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.012255 |
|
|||
|
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.007337 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.008092 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.009521 |
|
|||
|
| 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | -0.007921 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.016480 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.017326 |
|
|||
|
| 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | -0.007921 |
|
|||
|
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | -0.007324 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | 0.012255 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | -0.014232 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | 0.011824 |
|
|||
|
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | -0.007337 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.008092 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.028968 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.020401 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.009521 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.028302 |
|
|||
|
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018882 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.023735 |
|
|||
|
| 1 1 3 2 | 8 2 2 1 | 33 17 | 561 | 0.026292 |
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.028957 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.027763 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | -0.027617 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.012900 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.028302 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.027763 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.017594 |
|
|||
|
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | 0.018882 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.027617 |
|
|||
|
| 1 1 3 2 | 1 5 2 2 | 26 28 | 917 | -0.010923 |
|
|||
|
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.007603 |
|
|||
|
| 1 1 3 2 | 3 5 2 2 | 28 28 | 919 | -0.013896 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.012900 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.007603 |
|
|||
|
| 1 1 3 2 | 2 6 2 2 | 27 29 | 951 | 0.025884 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.009106 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | -0.017594 |
|
|||
|
| 1 1 3 2 | 1 7 2 2 | 26 30 | 983 | -0.013896 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.009106 |
|
|||
|
| 1 1 3 2 | 3 7 2 2 | 28 30 | 985 | 0.008242 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.023735 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.020926 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.032047 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.010902 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.006914 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014629 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.010863 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.012521 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.018154 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.020312 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.009143 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008640 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.018133 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | 1530 | 0.007480 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | 1842 | 0.007480 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.020926 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.020312 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | -0.009143 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.010863 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.012521 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.018154 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.032047 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.010902 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | 0.006914 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | -0.008640 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.018133 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.014629 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9961
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197253
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006607
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.6152 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4252 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5748 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1513
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 16 | | 0.694741 |
|
|||
|
| 3 2 | 2 2 | 10 | | -0.694741 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.012861 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.012861 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 14 11 | 344 | -0.009022 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 11 14 | 440 | 0.009022 |
|
|||
|
| 3 2 1 1 | 3 2 5 5 | 15 14 | 444 | 0.006628 |
|
|||
|
| 3 2 1 1 | 2 3 5 5 | 14 15 | 476 | -0.006628 |
|
|||
|
| 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.016376 |
|
|||
|
| 1 2 3 1 | 1 2 2 4 | 26 11 | 356 | 0.014355 |
|
|||
|
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.032012 |
|
|||
|
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | -0.009004 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.032012 |
|
|||
|
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.012099 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | -0.024376 |
|
|||
|
| 1 2 3 1 | 2 2 2 5 | 27 14 | 456 | 0.029969 |
|
|||
|
| 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | -0.029969 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.032012 |
|
|||
|
| 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | 0.029969 |
|
|||
|
| 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.016376 |
|
|||
|
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.012099 |
|
|||
|
| 3 1 1 2 | 2 5 4 2 | 11 28 | 902 | -0.014355 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.024376 |
|
|||
|
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.032012 |
|
|||
|
| 3 1 1 2 | 2 6 5 2 | 14 29 | 938 | 0.029969 |
|
|||
|
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | 0.009004 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.009804 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.017431 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.007161 |
|
|||
|
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.013633 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.009804 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.009804 |
|
|||
|
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.017431 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.017431 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.009804 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.017431 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.007161 |
|
|||
|
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.013633 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.007161 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.007161 |
|
|||
|
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.013633 |
|
|||
|
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.013633 |
|
|||
|
| 4 1 1 1 | 1 5 3 2 | 3 13 | 1296 | 0.022826 |
|
|||
|
| 4 1 1 1 | 1 8 4 2 | 4 16 | 1348 | -0.023294 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.010403 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.022626 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.013950 |
|
|||
|
| 4 1 1 1 | 1 6 2 4 | 2 30 | 1584 | 0.011548 |
|
|||
|
| 4 1 1 1 | 1 6 3 4 | 3 30 | 1585 | -0.022826 |
|
|||
|
| 4 1 1 1 | 1 6 4 4 | 4 30 | 1586 | -0.006862 |
|
|||
|
| 4 1 1 1 | 1 7 2 4 | 2 31 | 1601 | 0.006501 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.007770 |
|
|||
|
| 4 1 1 1 | 1 7 4 4 | 4 31 | 1603 | -0.014831 |
|
|||
|
| 4 1 1 1 | 1 1 2 5 | 2 33 | 1635 | -0.006726 |
|
|||
|
| 4 1 1 1 | 1 2 4 5 | 4 34 | 1654 | -0.011959 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | -0.009748 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.007755 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.010403 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.009553 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.008507 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | -0.019870 |
|
|||
|
| 3 1 2 1 | 3 6 2 4 | 11 30 | 1593 | 0.023294 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.006571 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.007770 |
|
|||
|
| 3 1 2 1 | 2 7 2 4 | 10 31 | 1609 | -0.006561 |
|
|||
|
| 3 1 2 1 | 2 1 2 5 | 10 33 | 1643 | -0.012951 |
|
|||
|
| 3 1 2 1 | 3 1 2 5 | 11 33 | 1644 | -0.013219 |
|
|||
|
| 3 1 2 1 | 2 2 2 5 | 10 34 | 1660 | -0.020229 |
|
|||
|
| 2 1 3 1 | 3 4 1 2 | 14 12 | 1290 | -0.022826 |
|
|||
|
| 2 1 3 1 | 1 7 2 2 | 15 15 | 1342 | 0.023294 |
|
|||
|
| 2 1 3 1 | 2 6 1 4 | 13 30 | 1595 | -0.006765 |
|
|||
|
| 2 1 3 1 | 2 1 1 5 | 13 33 | 1646 | 0.007664 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.010403 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.009553 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.009748 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.007755 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.010403 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.022626 |
|
|||
|
| 4 3 1 3 | 1 3 2 1 | 2 49 | 1907 | 0.006765 |
|
|||
|
| 4 3 1 3 | 1 3 2 2 | 2 52 | 1958 | -0.007664 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.013950 |
|
|||
|
| 3 3 2 3 | 3 2 1 1 | 8 48 | 1896 | -0.011548 |
|
|||
|
| 3 3 2 3 | 1 2 2 1 | 9 48 | 1897 | -0.022826 |
|
|||
|
| 3 3 2 3 | 2 2 2 1 | 10 48 | 1898 | 0.006862 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.006571 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.007770 |
|
|||
|
| 3 3 2 3 | 2 3 2 1 | 10 49 | 1915 | 0.006561 |
|
|||
|
| 3 3 2 3 | 3 2 1 2 | 8 51 | 1947 | 0.006726 |
|
|||
|
| 3 3 2 3 | 2 3 2 2 | 10 52 | 1966 | 0.020229 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.008507 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | 0.019870 |
|
|||
|
| 2 3 3 3 | 3 2 2 1 | 17 48 | 1905 | 0.023294 |
|
|||
|
| 2 3 3 3 | 3 3 1 1 | 14 49 | 1919 | -0.006501 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.007770 |
|
|||
|
| 2 3 3 3 | 2 3 2 1 | 16 49 | 1921 | 0.014831 |
|
|||
|
| 2 3 3 3 | 2 2 2 2 | 16 51 | 1955 | 0.012951 |
|
|||
|
| 2 3 3 3 | 3 2 2 2 | 17 51 | 1956 | 0.013219 |
|
|||
|
| 2 3 3 3 | 2 3 2 2 | 16 52 | 1972 | 0.011959 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9948
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197408
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006418
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3963
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8058132903 21.9272950437
|
|||
|
2 0.8415240422 22.8990340338
|
|||
|
3 0.9010764559 24.5195376443
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -458.628744567384899
|
|||
|
@@ 4 2 -458.593033815498529
|
|||
|
@@ 4 3 -458.533481401773145
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9273 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4032 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0926 % / 0.5042 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.9054
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.699523 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.699523 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003460 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009422 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003460 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004789 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004534 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004789 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.010819 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003552 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004534 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009422 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.010819 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003552 |
|
|||
|
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.003439 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008821 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.006153 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007455 |
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006375 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005064 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.014729 |
|
|||
|
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003315 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003500 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006228 |
|
|||
|
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.005160 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.007849 |
|
|||
|
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003948 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004671 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010748 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.006685 |
|
|||
|
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003246 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.003964 |
|
|||
|
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003867 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.004978 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005064 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.014729 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003500 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004671 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010748 |
|
|||
|
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.003439 |
|
|||
|
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003315 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.006685 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008821 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006228 |
|
|||
|
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003246 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.006153 |
|
|||
|
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.005160 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.003964 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007455 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.007849 |
|
|||
|
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003867 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006375 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.004978 |
|
|||
|
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003948 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007128 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003518 |
|
|||
|
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004618 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004824 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.007378 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.003854 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.014343 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007128 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.007378 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009441 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003575 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.003854 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003518 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.012514 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.014343 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009441 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.007684 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012103 |
|
|||
|
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004618 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003575 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.008986 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012103 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004824 |
|
|||
|
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003913 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004366 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.010871 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.011922 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003693 |
|
|||
|
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003673 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004315 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003613 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.005543 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006167 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.006648 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009525 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005856 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004849 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004441 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006545 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003230 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003898 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006639 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003871 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003134 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004062 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003127 |
|
|||
|
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005281 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003871 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003134 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004062 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003127 |
|
|||
|
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003913 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004366 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.010871 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005856 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004849 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.005543 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006167 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.006648 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009525 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.011922 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003693 |
|
|||
|
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003673 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005281 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004315 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003898 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006639 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004441 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006545 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003230 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003613 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199402
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003090
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8990 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1556 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1224 % / 0.7220 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8362
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.700821 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.700821 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.018959 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9913
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199154
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018379
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.5195 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4875 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0644 % / 0.4481 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.9333
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 16 | | 0.696193 |
|
|||
|
| 3 2 | 2 2 | 10 | | 0.696193 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.016482 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.016482 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199487
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014317
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 52
|
|||
|
Number of t2 amplitudes : 2653
|
|||
|
Total number of amplitudes in ccsd : 2705
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -459.4345578576812272
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -459.4366073625948275
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -459.4367326331586696
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -459.4367513016597400
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -459.4367511044861203
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -459.4367512463309708
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -459.4367512477419950
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -459.436751247742
|
|||
|
Final 2-norm of the CC vector function: 1.25400555D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.2680295310
|
|||
|
|
|||
|
Total RSTAR energy: -459.4345578577
|
|||
|
|
|||
|
Total CC3 energy: -459.4367512477
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
Gamma-intermediate calculated
|
|||
|
BF-intermediate calculated
|
|||
|
C-intermediate calculated
|
|||
|
D-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating triplet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Triplet D and CD intermediate calculated
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------+
|
|||
|
! CC3 Excitation Energies !
|
|||
|
+--------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2705
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.842040
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6064521271 16.5024018347
|
|||
|
2 0.8133053103 22.1311632784
|
|||
|
3 0.8398390126 22.8531820464
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -458.830299120671953
|
|||
|
@@ 1 2 -458.623445937446945
|
|||
|
@@ 1 3 -458.596912235140280
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5024 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4995 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5005 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1449
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.969326 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.091920 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.056749 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.073261 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.056749 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.073261 |
|
|||
|
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.047297 |
|
|||
|
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.047297 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194422
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046906
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1312 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4523 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5477 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5814
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 34 | | 0.886083 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.241545 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.241545 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.082036 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.043443 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.043443 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.049068 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.047063 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.047063 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.049068 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.047063 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.047063 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9623
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195399
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042651
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8532 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2953 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7047 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9977
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 44 | | 0.695326 |
|
|||
|
| 3 3 | 1 2 | 50 | | -0.695326 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.035354 |
|
|||
|
| 1 1 2 2 | 3 1 2 2 | 26 24 | 1727 | -0.033033 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.035354 |
|
|||
|
| 1 1 3 3 | 3 1 2 2 | 28 26 | 2343 | 0.033033 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197277
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032892
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.839839
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.606452 16.502409
|
|||
|
2 0.813306 22.131190
|
|||
|
3 0.839841 22.853232
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -458.596910405235519
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5024 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4995 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5005 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1449
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.969326 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.091920 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.056749 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.073261 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.056749 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.073261 |
|
|||
|
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.047297 |
|
|||
|
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.047297 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194422
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046906
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1312 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4523 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5477 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5814
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 34 | | 0.886083 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.241546 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.241546 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.082036 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.043443 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.043443 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.049068 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.047063 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.047063 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.049068 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.047063 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.047063 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9623
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195399
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042651
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8532 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2953 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7047 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9977
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 44 | | 0.695326 |
|
|||
|
| 3 3 | 1 2 | 50 | | -0.695326 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.035354 |
|
|||
|
| 1 1 2 2 | 3 1 2 2 | 26 24 | 1727 | -0.033033 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.035354 |
|
|||
|
| 1 1 3 3 | 3 1 2 2 | 28 26 | 2343 | 0.033033 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197277
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032892
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.813306
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.606467 16.502801
|
|||
|
2 0.813322 22.131617
|
|||
|
|
|||
|
Converged root to diff. -0.000016 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -458.623429264434378
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5028 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5052 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4948 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1472
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.969356 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.091868 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.056700 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.073223 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.056700 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.073223 |
|
|||
|
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.047276 |
|
|||
|
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.047276 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194428
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046882
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1316 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4549 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5451 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5828
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 34 | | 0.886105 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.241534 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.241534 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.082013 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.043429 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.043429 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.049053 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.047050 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.047050 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.049053 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.047050 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.047050 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9623
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195402
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042639
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.606467
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.606557 16.505264
|
|||
|
|
|||
|
Converged root to diff. -0.000091 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -458.830193954330127
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5053 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5479 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4521 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1643
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.969574 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.091531 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.056353 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.072940 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.056353 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.072940 |
|
|||
|
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.047100 |
|
|||
|
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.047100 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194472
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046699
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5358
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.773663
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5936140908 16.1530610970
|
|||
|
2 0.7270441502 19.7838777092
|
|||
|
3 0.7724451515 21.0193017975
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -458.843137156950434
|
|||
|
@@ 1 2 -458.709707097524529
|
|||
|
@@ 1 3 -458.664306096282417
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1531 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5067 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2489 % / 1.2444 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1220
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.981199 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.040542 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.029277 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.036247 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.029277 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.036247 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198501
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024440
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.7839 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3306 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1096 % / 0.5598 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1818
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 34 | | 0.838269 |
|
|||
|
| 2 2 | 1 2 | 44 | | -0.344865 |
|
|||
|
| 3 3 | 1 2 | 50 | | -0.344865 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019089 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.018623 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.017437 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.018623 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.017437 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.016586 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.016586 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.016586 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.016586 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9712
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199330
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016363
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0193 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3762 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1180 % / 0.5058 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6214
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 34 | | 0.471194 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.600507 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.600512 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.005797 |
|
|||
|
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.004327 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.010122 |
|
|||
|
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.008019 |
|
|||
|
| 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | -0.003374 |
|
|||
|
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.003922 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.012101 |
|
|||
|
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.003396 |
|
|||
|
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005524 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003399 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006593 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.007509 |
|
|||
|
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.003736 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.003970 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.004019 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005660 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.005204 |
|
|||
|
| 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.004157 |
|
|||
|
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.010416 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006445 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.013113 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.003840 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.007511 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.006504 |
|
|||
|
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.004710 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.003713 |
|
|||
|
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.006303 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004366 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.003792 |
|
|||
|
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005524 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003399 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006593 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.007509 |
|
|||
|
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.003736 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.003970 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.004019 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005660 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.005204 |
|
|||
|
| 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.004157 |
|
|||
|
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.010416 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006445 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.013113 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.003840 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.007511 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.006504 |
|
|||
|
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.004710 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.003713 |
|
|||
|
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.006303 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004366 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.003792 |
|
|||
|
| 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | 0.003414 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.011785 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.004046 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.004046 |
|
|||
|
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.006119 |
|
|||
|
| 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | 0.003414 |
|
|||
|
| 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.003214 |
|
|||
|
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.007242 |
|
|||
|
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.004867 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.010061 |
|
|||
|
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.008065 |
|
|||
|
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.005198 |
|
|||
|
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.011924 |
|
|||
|
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.005245 |
|
|||
|
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005995 |
|
|||
|
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.008319 |
|
|||
|
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | 0.005949 |
|
|||
|
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.011017 |
|
|||
|
| 1 2 2 1 | 5 1 2 5 | 28 13 | (-) 1769 | -0.003292 |
|
|||
|
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.004073 |
|
|||
|
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.007160 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.012447 |
|
|||
|
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.005581 |
|
|||
|
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.004431 |
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.003736 |
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.011924 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.004710 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.011017 |
|
|||
|
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.003713 |
|
|||
|
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.004431 |
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.005135 |
|
|||
|
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.005415 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.009681 |
|
|||
|
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.004214 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.005415 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.009681 |
|
|||
|
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.010526 |
|
|||
|
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.004214 |
|
|||
|
| 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.003214 |
|
|||
|
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.007242 |
|
|||
|
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.004867 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.010061 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.003736 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.011924 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.004710 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.011017 |
|
|||
|
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.003713 |
|
|||
|
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.004431 |
|
|||
|
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.008065 |
|
|||
|
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.005198 |
|
|||
|
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.011924 |
|
|||
|
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.005245 |
|
|||
|
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005995 |
|
|||
|
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.008319 |
|
|||
|
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | 0.005949 |
|
|||
|
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.011017 |
|
|||
|
| 1 3 3 1 | 5 1 2 5 | 30 13 | (-) 2387 | -0.003292 |
|
|||
|
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.004073 |
|
|||
|
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.007160 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.012447 |
|
|||
|
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.005581 |
|
|||
|
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.004431 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.005416 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.009681 |
|
|||
|
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.004214 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.005135 |
|
|||
|
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.005415 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.009681 |
|
|||
|
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.004214 |
|
|||
|
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.003922 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9741
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199375
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003159
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.772445
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.593613 16.153038
|
|||
|
2 0.727044 19.783887
|
|||
|
3 0.772446 21.019313
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -458.664305697294310
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1530 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5067 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2489 % / 1.2444 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1220
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.981199 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.040542 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.029277 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.036247 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.029277 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.036247 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198501
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024440
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.7839 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3306 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1096 % / 0.5598 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1818
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 34 | | 0.838271 |
|
|||
|
| 2 2 | 1 2 | 44 | | -0.344862 |
|
|||
|
| 3 3 | 1 2 | 50 | | -0.344862 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019089 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.018623 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.017437 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.018623 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.017437 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.016586 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.016586 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.016586 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.016586 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9712
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199330
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016363
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0193 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3762 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1180 % / 0.5058 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6215
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 34 | | 0.471191 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.600508 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.600513 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.005797 |
|
|||
|
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.004327 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.010122 |
|
|||
|
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.008019 |
|
|||
|
| 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | -0.003374 |
|
|||
|
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.003921 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.012101 |
|
|||
|
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.003396 |
|
|||
|
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005524 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003399 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006593 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.007509 |
|
|||
|
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.003736 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.003970 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.004019 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005660 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.005204 |
|
|||
|
| 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.004157 |
|
|||
|
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.010416 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006445 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.013113 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.003840 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.007511 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.006504 |
|
|||
|
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.004710 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.003713 |
|
|||
|
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.006303 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004366 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.003792 |
|
|||
|
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005524 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003399 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006593 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.007509 |
|
|||
|
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.003736 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.003970 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.004019 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005660 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.005204 |
|
|||
|
| 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.004157 |
|
|||
|
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.010416 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006445 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.013113 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.003840 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.007511 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.006504 |
|
|||
|
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.004710 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.003713 |
|
|||
|
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.006303 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004366 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.003792 |
|
|||
|
| 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | 0.003414 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.011785 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.004046 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.004046 |
|
|||
|
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.006119 |
|
|||
|
| 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | 0.003414 |
|
|||
|
| 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.003214 |
|
|||
|
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.007242 |
|
|||
|
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.004867 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.010061 |
|
|||
|
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.008065 |
|
|||
|
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.005198 |
|
|||
|
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.011924 |
|
|||
|
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.005245 |
|
|||
|
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005995 |
|
|||
|
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.008319 |
|
|||
|
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | 0.005949 |
|
|||
|
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.011017 |
|
|||
|
| 1 2 2 1 | 5 1 2 5 | 28 13 | (-) 1769 | -0.003292 |
|
|||
|
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.004073 |
|
|||
|
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.007160 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.012447 |
|
|||
|
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.005581 |
|
|||
|
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.004431 |
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.003736 |
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.011924 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.004710 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.011017 |
|
|||
|
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.003713 |
|
|||
|
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.004431 |
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.005135 |
|
|||
|
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.005415 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.009681 |
|
|||
|
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.004214 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.005415 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.009681 |
|
|||
|
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.010526 |
|
|||
|
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.004214 |
|
|||
|
| 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.003214 |
|
|||
|
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.007242 |
|
|||
|
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.004867 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.010061 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.003736 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.011924 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.004710 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.011017 |
|
|||
|
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.003713 |
|
|||
|
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.004431 |
|
|||
|
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.008065 |
|
|||
|
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.005198 |
|
|||
|
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.011924 |
|
|||
|
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.005245 |
|
|||
|
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005995 |
|
|||
|
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.008319 |
|
|||
|
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | 0.005949 |
|
|||
|
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.011017 |
|
|||
|
| 1 3 3 1 | 5 1 2 5 | 30 13 | (-) 2387 | -0.003292 |
|
|||
|
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.004073 |
|
|||
|
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.007160 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.012447 |
|
|||
|
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.005581 |
|
|||
|
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.004431 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.005416 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.009681 |
|
|||
|
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.004214 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.005135 |
|
|||
|
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.005415 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.009681 |
|
|||
|
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.004214 |
|
|||
|
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.003921 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9741
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199375
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003159
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.727044
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.593629 16.153458
|
|||
|
2 0.727058 19.784247
|
|||
|
|
|||
|
Converged root to diff. -0.000013 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -458.709693508262433
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1535 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5091 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2484 % / 1.2425 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1285
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.981214 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.040511 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.029241 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.036222 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.029241 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.036222 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198503
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024421
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.7842 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3307 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1096 % / 0.5597 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1821
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 34 | | 0.838271 |
|
|||
|
| 2 2 | 1 2 | 44 | | -0.344864 |
|
|||
|
| 3 3 | 1 2 | 50 | | -0.344864 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019088 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.018623 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.017436 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.018623 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.017436 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.016586 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.016586 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.016586 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.016586 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9712
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199330
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016363
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.593629
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.593677 16.154782
|
|||
|
|
|||
|
Converged root to diff. -0.000049 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -458.843073917977335
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1548 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5165 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2472 % / 1.2363 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1491
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.981254 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.040409 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.029127 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.036133 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.029127 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.036133 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198511
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024360
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.874637
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4234231314 11.5219295124
|
|||
|
2 0.6347136122 17.2714359638
|
|||
|
3 0.8733367510 23.7647018753
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.013328116323009
|
|||
|
@@ 2 2 -458.802037635579893
|
|||
|
@@ 2 3 -458.563414496771486
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5219 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8850 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1150 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5769
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.982035 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.036584 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.079109 |
|
|||
|
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.038879 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.057043 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.038867 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196860
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035299
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.2714 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4029 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5971 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1240
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.973350 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.042795 |
|
|||
|
| 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | -0.032272 |
|
|||
|
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.053173 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.047894 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.033095 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.033095 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9786
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197386
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032231
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.7647 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9226 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0774 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8503
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.963987 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.040984 |
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.054394 |
|
|||
|
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.059719 |
|
|||
|
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.047844 |
|
|||
|
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.043800 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9704
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195880
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040385
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.873337
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.423424 11.521941
|
|||
|
2 0.634715 17.271465
|
|||
|
3 0.873337 23.764717
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -458.563413923244752
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5219 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8850 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1150 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5769
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.982035 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.036584 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.079109 |
|
|||
|
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.038879 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.057043 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.038867 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196860
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035299
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.2715 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4029 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5971 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1240
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.973350 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.042795 |
|
|||
|
| 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | -0.032272 |
|
|||
|
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.053173 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.047894 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.033095 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.033095 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9786
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197386
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032231
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.7647 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9226 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0774 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8503
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.963987 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.040984 |
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.054394 |
|
|||
|
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.059719 |
|
|||
|
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.047844 |
|
|||
|
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.043800 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9704
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195880
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040385
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.634715
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.423541 11.525125
|
|||
|
2 0.634906 17.276669
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.634906
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.423541 11.525123
|
|||
|
2 0.634906 17.276665
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -458.801845453691556
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5251 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9075 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0925 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5979
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.982151 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.036401 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.078739 |
|
|||
|
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.038760 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.056678 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.038669 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196883
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035171
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.2767 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4133 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5867 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1367
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.973403 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.042727 |
|
|||
|
| 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | -0.032218 |
|
|||
|
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.053032 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.047721 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.033063 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.033063 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9786
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197396
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032167
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.423541
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.423634 11.527664
|
|||
|
|
|||
|
Converged root to diff. -0.000093 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -459.013117395131417
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5277 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9245 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0755 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6138
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.982237 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.036270 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.078457 |
|
|||
|
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.038675 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.056405 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.038518 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196900
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035074
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4587
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.843483
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4099624251 11.1556450613
|
|||
|
2 0.5833272816 15.8731427791
|
|||
|
3 0.8425502969 22.9269598458
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.026788822632568
|
|||
|
@@ 2 2 -458.853423966167782
|
|||
|
@@ 2 3 -458.594200950820323
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1556 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1213 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1879 % / 0.6908 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6208
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.990731 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032787 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020763 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.029294 |
|
|||
|
| 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | 0.018923 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199119
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018748
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8731 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4680 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0734 % / 0.4586 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6731
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.972240 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.020991 |
|
|||
|
| 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.015414 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.017099 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.017099 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9729
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199467
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014588
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9270 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0071 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1452 % / 0.8477 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9860
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.961929 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.020455 |
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.030697 |
|
|||
|
| 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.024289 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9629
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199005
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019928
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.842550
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.409962 11.155642
|
|||
|
2 0.583328 15.873157
|
|||
|
3 0.842550 22.926960
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -458.594200931452974
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1556 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1213 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1879 % / 0.6908 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6208
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.990731 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032787 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020763 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.029294 |
|
|||
|
| 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | 0.018923 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199119
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018748
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8732 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4680 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0734 % / 0.4586 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6731
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.972240 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.020991 |
|
|||
|
| 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.015414 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.017099 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.017099 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9729
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199467
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014588
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9270 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0071 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1452 % / 0.8477 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9860
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.961930 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.020455 |
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.030697 |
|
|||
|
| 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.024289 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9629
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199005
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019928
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.583328
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.410077 11.158764
|
|||
|
2 0.583508 15.878056
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.583508
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.410077 11.158765
|
|||
|
2 0.583508 15.878053
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -458.853243510763491
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1588 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1281 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1864 % / 0.6855 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6628
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.990766 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032623 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020601 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.029103 |
|
|||
|
| 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | 0.018822 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199126
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018675
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8781 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4698 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0732 % / 0.4570 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6973
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.972255 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.020938 |
|
|||
|
| 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.015389 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.017080 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.017080 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9729
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199469
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014563
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.410077
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.410148 11.160682
|
|||
|
|
|||
|
Converged root to diff. -0.000070 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -459.026603724406812
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1607 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1320 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1855 % / 0.6825 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6865
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.990787 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032536 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020518 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.029004 |
|
|||
|
| 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | 0.018765 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199130
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018634
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.874637
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4234231314 11.5219295124
|
|||
|
2 0.6347136122 17.2714359638
|
|||
|
3 0.8733367510 23.7647018753
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.013328116323009
|
|||
|
@@ 3 2 -458.802037635579893
|
|||
|
@@ 3 3 -458.563414496771486
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5219 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8850 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1150 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5769
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.982035 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.038867 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.036584 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.057043 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.079109 |
|
|||
|
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.038879 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196860
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035299
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.2714 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4029 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5971 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1240
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.973350 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | -0.032272 |
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.033095 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.042795 |
|
|||
|
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.053173 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.047894 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.033095 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9786
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197386
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032231
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.7647 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9226 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0774 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8503
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.963987 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.047844 |
|
|||
|
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.043800 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.040984 |
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.054394 |
|
|||
|
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | 0.059719 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9704
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195880
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040385
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.873337
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.423424 11.521941
|
|||
|
2 0.634715 17.271465
|
|||
|
3 0.873337 23.764717
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -458.563413923244752
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5219 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8850 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1150 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5769
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.982035 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.038867 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.036584 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.057043 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.079109 |
|
|||
|
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.038879 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196860
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035299
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.2715 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4029 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5971 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1240
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.973350 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | -0.032272 |
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.033095 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.042795 |
|
|||
|
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.053173 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.047894 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.033095 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9786
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197386
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032231
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.7647 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9226 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0774 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8503
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.963987 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.047844 |
|
|||
|
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.043800 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.040984 |
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.054394 |
|
|||
|
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | 0.059719 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9704
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195880
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040385
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.634715
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.423541 11.525125
|
|||
|
2 0.634906 17.276669
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.634906
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.423541 11.525123
|
|||
|
2 0.634906 17.276665
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -458.801845453691556
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5251 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9075 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0925 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5979
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.982151 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.038669 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.036401 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.056678 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.078739 |
|
|||
|
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.038760 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196883
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035171
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.2767 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4133 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5867 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1367
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.973403 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | -0.032218 |
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.033063 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.042727 |
|
|||
|
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.053032 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.047721 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.033063 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9786
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197396
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032167
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.423541
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.423634 11.527664
|
|||
|
|
|||
|
Converged root to diff. -0.000093 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -459.013117395131417
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5277 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9245 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0755 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6138
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.982237 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.038518 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.036270 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.056405 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.078457 |
|
|||
|
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.038675 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196900
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035074
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4587
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.843483
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4099624251 11.1556450613
|
|||
|
2 0.5833272816 15.8731427791
|
|||
|
3 0.8425502969 22.9269598458
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.026788822632568
|
|||
|
@@ 3 2 -458.853423966167782
|
|||
|
@@ 3 3 -458.594200950820323
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1556 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1213 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1879 % / 0.6908 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6208
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.990731 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.029294 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032787 |
|
|||
|
| 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | 0.018923 |
|
|||
|
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020763 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199119
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018748
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8731 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4680 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0734 % / 0.4586 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6731
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.972240 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.015414 |
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.017099 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.020991 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.017099 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9729
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199467
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014588
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9270 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0071 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1452 % / 0.8477 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9860
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.961929 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.020455 |
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.030697 |
|
|||
|
| 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | -0.024289 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9629
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199005
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019928
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.842550
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.409962 11.155642
|
|||
|
2 0.583328 15.873157
|
|||
|
3 0.842550 22.926960
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -458.594200931452917
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1556 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1213 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1879 % / 0.6908 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6208
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.990731 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.029294 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032787 |
|
|||
|
| 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | 0.018923 |
|
|||
|
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020763 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199119
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018748
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8732 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4680 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0734 % / 0.4586 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6731
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.972240 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.015414 |
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.017099 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.020991 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.017099 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9729
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199467
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014588
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9270 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0071 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1452 % / 0.8477 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9860
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.961930 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.020455 |
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.030697 |
|
|||
|
| 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | -0.024289 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9629
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199005
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019928
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.583328
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.410077 11.158764
|
|||
|
2 0.583508 15.878056
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.583508
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.410077 11.158765
|
|||
|
2 0.583508 15.878053
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -458.853243510763491
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1588 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1281 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1864 % / 0.6855 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6628
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.990766 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.029103 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032623 |
|
|||
|
| 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | 0.018822 |
|
|||
|
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020601 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199126
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018675
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8781 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4698 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0732 % / 0.4570 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6973
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.972255 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.015389 |
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.017080 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.020938 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.017080 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9729
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199469
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014563
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.410077
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.410148 11.160682
|
|||
|
|
|||
|
Converged root to diff. -0.000070 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -459.026603724406812
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1607 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1320 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1855 % / 0.6825 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6865
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.990787 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.029004 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032536 |
|
|||
|
| 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | 0.018765 |
|
|||
|
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020518 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199130
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018634
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1990
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.941340
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8385447082 22.8179622333
|
|||
|
2 0.8397420945 22.8505447707
|
|||
|
3 0.9394606188 25.5640238495
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -458.598206539496232
|
|||
|
@@ 4 2 -458.597009153243562
|
|||
|
@@ 4 3 -458.497290628899179
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8180 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1643 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8357 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8536
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | -0.693108 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.693108 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007658 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.020173 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007658 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010299 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010299 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.023862 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007296 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.020173 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.023862 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007296 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015464 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | -0.007942 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.030628 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.030628 |
|
|||
|
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007069 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.012855 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021902 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021902 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014593 |
|
|||
|
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.008150 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.008011 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.010775 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.030628 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021902 |
|
|||
|
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007069 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014593 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015464 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.012855 |
|
|||
|
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.008150 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | 0.007942 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.008011 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.030628 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021902 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.010775 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.029846 |
|
|||
|
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.019717 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.024951 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018105 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.007827 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.029846 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.029846 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018105 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.019717 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.007258 |
|
|||
|
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.019717 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.007827 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.029846 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.019717 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.024951 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.007258 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.024951 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.024951 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022024 |
|
|||
|
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.019718 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022024 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.023176 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.012260 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007675 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014072 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.011895 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.011992 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.019718 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.023176 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008357 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007339 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008587 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014072 |
|
|||
|
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022024 |
|
|||
|
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.019718 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | 1531 | -0.006832 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | 1843 | 0.006832 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022024 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.023176 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008357 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.011895 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.011992 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.019718 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.023176 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.012260 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007675 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008587 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014072 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007339 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014072 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197144
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006736
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8505 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8827 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1173 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5749
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.693850 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.693850 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.043371 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.035558 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.035558 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196858
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035312
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.5640 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3125 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6875 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0174
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 16 | | 0.694050 |
|
|||
|
| 3 2 | 2 2 | 10 | | -0.694050 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.012958 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.012958 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 14 11 | 344 | -0.008962 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 11 14 | 440 | 0.008962 |
|
|||
|
| 3 2 1 1 | 3 2 5 5 | 15 14 | 444 | 0.006691 |
|
|||
|
| 3 2 1 1 | 2 3 5 5 | 14 15 | 476 | -0.006691 |
|
|||
|
| 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.016920 |
|
|||
|
| 1 2 3 1 | 1 2 2 4 | 26 11 | 356 | 0.014653 |
|
|||
|
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.032575 |
|
|||
|
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | -0.009268 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.032575 |
|
|||
|
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.012506 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | -0.025044 |
|
|||
|
| 1 2 3 1 | 2 2 2 5 | 27 14 | 456 | 0.030647 |
|
|||
|
| 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | -0.030647 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.032575 |
|
|||
|
| 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | 0.030647 |
|
|||
|
| 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.016920 |
|
|||
|
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.012506 |
|
|||
|
| 3 1 1 2 | 2 5 4 2 | 11 28 | 902 | -0.014653 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.025044 |
|
|||
|
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.032575 |
|
|||
|
| 3 1 1 2 | 2 6 5 2 | 14 29 | 938 | 0.030647 |
|
|||
|
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | 0.009269 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.010332 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.017707 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.007296 |
|
|||
|
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.013618 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.010332 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.010332 |
|
|||
|
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.017707 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.017707 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.010332 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.017707 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.007296 |
|
|||
|
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.013618 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.007296 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.007296 |
|
|||
|
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.013618 |
|
|||
|
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.013618 |
|
|||
|
| 4 1 1 1 | 1 5 3 2 | 3 13 | 1296 | 0.023454 |
|
|||
|
| 4 1 1 1 | 1 8 4 2 | 4 16 | 1348 | -0.024077 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.010882 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.023051 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.014451 |
|
|||
|
| 4 1 1 1 | 1 6 2 4 | 2 30 | 1584 | 0.011690 |
|
|||
|
| 4 1 1 1 | 1 6 3 4 | 3 30 | 1585 | -0.023454 |
|
|||
|
| 4 1 1 1 | 1 6 4 4 | 4 30 | 1586 | -0.007135 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.007740 |
|
|||
|
| 4 1 1 1 | 1 7 4 4 | 4 31 | 1603 | -0.014988 |
|
|||
|
| 4 1 1 1 | 1 1 2 5 | 2 33 | 1635 | -0.006761 |
|
|||
|
| 4 1 1 1 | 1 2 4 5 | 4 34 | 1654 | -0.012054 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | -0.010533 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.007976 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.010882 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.009731 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.008501 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | -0.020160 |
|
|||
|
| 3 1 2 1 | 3 6 2 4 | 11 30 | 1593 | 0.024077 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.006862 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.007740 |
|
|||
|
| 3 1 2 1 | 2 7 2 4 | 10 31 | 1609 | -0.006595 |
|
|||
|
| 3 1 2 1 | 2 1 2 5 | 10 33 | 1643 | -0.013211 |
|
|||
|
| 3 1 2 1 | 3 1 2 5 | 11 33 | 1644 | -0.013349 |
|
|||
|
| 3 1 2 1 | 2 2 2 5 | 10 34 | 1660 | -0.020447 |
|
|||
|
| 2 1 3 1 | 3 4 1 2 | 14 12 | 1290 | -0.023454 |
|
|||
|
| 2 1 3 1 | 1 7 2 2 | 15 15 | 1342 | 0.024077 |
|
|||
|
| 2 1 3 1 | 2 6 1 4 | 13 30 | 1595 | -0.006800 |
|
|||
|
| 2 1 3 1 | 2 1 1 5 | 13 33 | 1646 | 0.007835 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.010882 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.009731 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.010533 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.007976 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.010882 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.023051 |
|
|||
|
| 4 3 1 3 | 1 3 2 1 | 2 49 | 1907 | 0.006800 |
|
|||
|
| 4 3 1 3 | 1 3 2 2 | 2 52 | 1958 | -0.007835 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.014451 |
|
|||
|
| 3 3 2 3 | 3 2 1 1 | 8 48 | 1896 | -0.011690 |
|
|||
|
| 3 3 2 3 | 1 2 2 1 | 9 48 | 1897 | -0.023454 |
|
|||
|
| 3 3 2 3 | 2 2 2 1 | 10 48 | 1898 | 0.007135 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.006862 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.007740 |
|
|||
|
| 3 3 2 3 | 2 3 2 1 | 10 49 | 1915 | 0.006595 |
|
|||
|
| 3 3 2 3 | 3 2 1 2 | 8 51 | 1947 | 0.006761 |
|
|||
|
| 3 3 2 3 | 2 3 2 2 | 10 52 | 1966 | 0.020447 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.008501 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | 0.020160 |
|
|||
|
| 2 3 3 3 | 3 2 2 1 | 17 48 | 1905 | 0.024077 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.007740 |
|
|||
|
| 2 3 3 3 | 2 3 2 1 | 16 49 | 1921 | 0.014988 |
|
|||
|
| 2 3 3 3 | 2 2 2 2 | 16 51 | 1955 | 0.013211 |
|
|||
|
| 2 3 3 3 | 3 2 2 2 | 17 51 | 1956 | 0.013349 |
|
|||
|
| 2 3 3 3 | 2 3 2 2 | 16 52 | 1972 | 0.012054 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9943
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197294
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006557
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.939461
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.838546 22.818000
|
|||
|
2 0.839744 22.850594
|
|||
|
3 0.939462 25.564063
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -458.497289192400672
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8180 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1643 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8357 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8536
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | -0.693108 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.693108 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007658 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.020173 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007658 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010299 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010299 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.023862 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007296 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.020173 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.023862 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007296 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015464 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | -0.007942 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.030628 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.030628 |
|
|||
|
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007069 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.012855 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021902 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021902 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014593 |
|
|||
|
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.008150 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.008011 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.010775 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.030628 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021902 |
|
|||
|
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007069 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014593 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015464 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.012855 |
|
|||
|
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.008150 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | 0.007942 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.008011 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.030628 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021902 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.010775 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.029846 |
|
|||
|
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.019717 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.024951 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018105 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.007827 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.029846 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.029846 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018105 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.019717 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.007258 |
|
|||
|
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.019717 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.007827 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.029846 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.019717 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.024951 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.007258 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.024951 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.024951 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022024 |
|
|||
|
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.019718 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022024 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.023176 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.012260 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007675 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014072 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.011895 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.011992 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.019718 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.023176 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008357 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007339 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008587 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014072 |
|
|||
|
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022024 |
|
|||
|
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.019718 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | 1531 | -0.006832 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | 1843 | 0.006832 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022024 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.023176 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008357 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.011895 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.011992 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.019718 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.023176 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.012260 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007675 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008587 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014072 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007339 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014072 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197144
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006736
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8506 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8827 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1173 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5749
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.693850 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.693850 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.043371 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.035558 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.035558 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196858
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035312
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.5641 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3125 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6875 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0174
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 16 | | 0.694051 |
|
|||
|
| 3 2 | 2 2 | 10 | | -0.694051 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.012958 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.012958 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 14 11 | 344 | -0.008962 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 11 14 | 440 | 0.008962 |
|
|||
|
| 3 2 1 1 | 3 2 5 5 | 15 14 | 444 | 0.006691 |
|
|||
|
| 3 2 1 1 | 2 3 5 5 | 14 15 | 476 | -0.006691 |
|
|||
|
| 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.016920 |
|
|||
|
| 1 2 3 1 | 1 2 2 4 | 26 11 | 356 | 0.014653 |
|
|||
|
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.032575 |
|
|||
|
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | -0.009268 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.032575 |
|
|||
|
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.012506 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | -0.025044 |
|
|||
|
| 1 2 3 1 | 2 2 2 5 | 27 14 | 456 | 0.030647 |
|
|||
|
| 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | -0.030647 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.032575 |
|
|||
|
| 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | 0.030647 |
|
|||
|
| 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.016920 |
|
|||
|
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.012506 |
|
|||
|
| 3 1 1 2 | 2 5 4 2 | 11 28 | 902 | -0.014653 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.025044 |
|
|||
|
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.032575 |
|
|||
|
| 3 1 1 2 | 2 6 5 2 | 14 29 | 938 | 0.030647 |
|
|||
|
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | 0.009268 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.010332 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.017707 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.007296 |
|
|||
|
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.013618 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.010332 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.010332 |
|
|||
|
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.017707 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.017707 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.010332 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.017707 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.007296 |
|
|||
|
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.013618 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.007296 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.007296 |
|
|||
|
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.013618 |
|
|||
|
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.013618 |
|
|||
|
| 4 1 1 1 | 1 5 3 2 | 3 13 | 1296 | 0.023454 |
|
|||
|
| 4 1 1 1 | 1 8 4 2 | 4 16 | 1348 | -0.024077 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.010882 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.023051 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.014451 |
|
|||
|
| 4 1 1 1 | 1 6 2 4 | 2 30 | 1584 | 0.011690 |
|
|||
|
| 4 1 1 1 | 1 6 3 4 | 3 30 | 1585 | -0.023454 |
|
|||
|
| 4 1 1 1 | 1 6 4 4 | 4 30 | 1586 | -0.007135 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.007740 |
|
|||
|
| 4 1 1 1 | 1 7 4 4 | 4 31 | 1603 | -0.014988 |
|
|||
|
| 4 1 1 1 | 1 1 2 5 | 2 33 | 1635 | -0.006761 |
|
|||
|
| 4 1 1 1 | 1 2 4 5 | 4 34 | 1654 | -0.012054 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | -0.010533 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.007976 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.010882 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.009731 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.008501 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | -0.020160 |
|
|||
|
| 3 1 2 1 | 3 6 2 4 | 11 30 | 1593 | 0.024077 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.006862 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.007740 |
|
|||
|
| 3 1 2 1 | 2 7 2 4 | 10 31 | 1609 | -0.006595 |
|
|||
|
| 3 1 2 1 | 2 1 2 5 | 10 33 | 1643 | -0.013211 |
|
|||
|
| 3 1 2 1 | 3 1 2 5 | 11 33 | 1644 | -0.013349 |
|
|||
|
| 3 1 2 1 | 2 2 2 5 | 10 34 | 1660 | -0.020447 |
|
|||
|
| 2 1 3 1 | 3 4 1 2 | 14 12 | 1290 | -0.023454 |
|
|||
|
| 2 1 3 1 | 1 7 2 2 | 15 15 | 1342 | 0.024077 |
|
|||
|
| 2 1 3 1 | 2 6 1 4 | 13 30 | 1595 | -0.006800 |
|
|||
|
| 2 1 3 1 | 2 1 1 5 | 13 33 | 1646 | 0.007835 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.010882 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.009731 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.010533 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.007976 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.010882 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.023051 |
|
|||
|
| 4 3 1 3 | 1 3 2 1 | 2 49 | 1907 | 0.006800 |
|
|||
|
| 4 3 1 3 | 1 3 2 2 | 2 52 | 1958 | -0.007835 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.014451 |
|
|||
|
| 3 3 2 3 | 3 2 1 1 | 8 48 | 1896 | -0.011690 |
|
|||
|
| 3 3 2 3 | 1 2 2 1 | 9 48 | 1897 | -0.023454 |
|
|||
|
| 3 3 2 3 | 2 2 2 1 | 10 48 | 1898 | 0.007135 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.006862 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.007740 |
|
|||
|
| 3 3 2 3 | 2 3 2 1 | 10 49 | 1915 | 0.006595 |
|
|||
|
| 3 3 2 3 | 3 2 1 2 | 8 51 | 1947 | 0.006761 |
|
|||
|
| 3 3 2 3 | 2 3 2 2 | 10 52 | 1966 | 0.020447 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.008501 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | 0.020160 |
|
|||
|
| 2 3 3 3 | 3 2 2 1 | 17 48 | 1905 | 0.024077 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.007740 |
|
|||
|
| 2 3 3 3 | 2 3 2 1 | 16 49 | 1921 | 0.014988 |
|
|||
|
| 2 3 3 3 | 2 2 2 2 | 16 51 | 1955 | 0.013211 |
|
|||
|
| 2 3 3 3 | 3 2 2 2 | 17 51 | 1956 | 0.013349 |
|
|||
|
| 2 3 3 3 | 2 3 2 2 | 16 52 | 1972 | 0.012054 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9943
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197294
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006557
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.839744
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.838624 22.820109
|
|||
|
2 0.839841 22.853230
|
|||
|
|
|||
|
Converged root to diff. -0.000097 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -458.596910490980292
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8201 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1696 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8304 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8592
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | -0.693131 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.693131 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007655 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.020166 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007655 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010287 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010287 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.023845 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007296 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.020166 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.023845 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007296 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015454 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | -0.007936 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.030615 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.030615 |
|
|||
|
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007055 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.012838 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021889 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021889 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014591 |
|
|||
|
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.008141 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.008008 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.010772 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.030615 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021889 |
|
|||
|
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007055 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014591 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015454 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.012838 |
|
|||
|
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.008141 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | 0.007936 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.008008 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.030615 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021889 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.010772 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.029822 |
|
|||
|
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.019691 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.024943 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.017934 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.007801 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.029822 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.029822 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.017934 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.019691 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.007242 |
|
|||
|
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.019691 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.007801 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.029822 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.019691 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.024943 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.007242 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.024943 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.024943 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022007 |
|
|||
|
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.019701 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022007 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.023155 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.012253 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007666 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014063 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.011869 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.011984 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.019701 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.023155 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008345 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007314 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008580 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014063 |
|
|||
|
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022007 |
|
|||
|
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.019701 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | 1531 | -0.006821 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | 1843 | 0.006821 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022007 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.023155 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008345 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.011869 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.011984 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.019701 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.023155 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.012253 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007666 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008580 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014063 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007314 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014063 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197149
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006730
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8532 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9012 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0988 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5920
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.693920 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.693920 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.042512 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.035235 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.035235 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196877
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035207
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.838624
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.838624 22.820130
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -458.598126871395436
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8201 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1696 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8304 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8592
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | -0.693131 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.693131 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007655 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.020166 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007655 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010287 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010287 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.023845 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007296 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.020166 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.023845 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007296 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015454 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | -0.007936 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.030615 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.030615 |
|
|||
|
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007055 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.012838 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021889 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021889 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014591 |
|
|||
|
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.008141 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.008008 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.010772 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.030615 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021889 |
|
|||
|
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007055 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014591 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015454 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.012838 |
|
|||
|
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.008141 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | 0.007936 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.008008 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.030615 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021889 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.010772 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.029822 |
|
|||
|
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.019691 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.024943 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.017934 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.007801 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.029822 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.029822 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.017934 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.019691 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.007242 |
|
|||
|
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.019691 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.007801 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.029822 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.019691 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.024943 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.007242 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.024943 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.024943 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022007 |
|
|||
|
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.019701 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022007 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.023155 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.012253 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007666 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014063 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.011869 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.011984 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.019701 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.023155 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008345 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007314 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008580 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014063 |
|
|||
|
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022007 |
|
|||
|
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.019701 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | 1531 | -0.006821 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | 1843 | 0.006821 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022007 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.023155 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008345 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.011869 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.011984 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.019701 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.023155 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.012253 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007666 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008580 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014063 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007314 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014063 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197149
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006730
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3963
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.901076
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8037941281 21.8723508446
|
|||
|
2 0.8393556528 22.8400291565
|
|||
|
3 0.8993991064 24.4738946414
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -458.632957119671516
|
|||
|
@@ 4 2 -458.597395594965462
|
|||
|
@@ 4 3 -458.537352141376005
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8724 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3604 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0955 % / 0.5442 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4634
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.699291 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.699291 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003572 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009614 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003572 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004979 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004547 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004979 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011123 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003524 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004547 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009614 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011123 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003524 |
|
|||
|
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.003556 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.009133 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.006325 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007585 |
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006536 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.004975 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.014971 |
|
|||
|
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003427 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003567 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006589 |
|
|||
|
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.005281 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.008060 |
|
|||
|
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003925 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004594 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010921 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007241 |
|
|||
|
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003345 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004139 |
|
|||
|
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003922 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005196 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.004975 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.014971 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003567 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004594 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010921 |
|
|||
|
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.003556 |
|
|||
|
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003427 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007241 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.009133 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006589 |
|
|||
|
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003345 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.006325 |
|
|||
|
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.005281 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004139 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007585 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.008060 |
|
|||
|
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003922 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006536 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005196 |
|
|||
|
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003925 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007303 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003551 |
|
|||
|
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004631 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004908 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009299 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004459 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015309 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007303 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009299 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009976 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003917 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.004459 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003551 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.012711 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015309 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009976 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.007869 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012441 |
|
|||
|
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004631 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003917 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009190 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012441 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004908 |
|
|||
|
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003959 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004359 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011136 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012342 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003772 |
|
|||
|
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003667 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004477 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003775 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.005675 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006323 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.006863 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009808 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005917 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.005087 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004512 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003223 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006869 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003369 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003943 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006840 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003892 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003232 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004070 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003303 |
|
|||
|
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005396 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003892 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003232 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004070 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003303 |
|
|||
|
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003959 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004359 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011136 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005917 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.005087 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.005675 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006323 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.006863 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009808 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012342 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003772 |
|
|||
|
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003667 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005396 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004477 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003943 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006840 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004512 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003223 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006869 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003369 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003775 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9919
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199359
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003199
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8400 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9840 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1488 % / 0.8672 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8704
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.700108 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.700108 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.032318 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.023137 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198981
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020159
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4739 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4653 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0671 % / 0.4676 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6391
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 16 | | 0.695927 |
|
|||
|
| 3 2 | 2 2 | 10 | | 0.695927 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.016711 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.016711 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199465
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014624
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.899399
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.803795 21.872377
|
|||
|
2 0.839357 22.840055
|
|||
|
3 0.899400 24.473921
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -458.537351166482040
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8724 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3604 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0955 % / 0.5442 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4634
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.699291 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.699291 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003572 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009614 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003572 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004979 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004547 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004979 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011123 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003524 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004547 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009614 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011123 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003524 |
|
|||
|
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.003556 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.009133 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.006325 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007585 |
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006536 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.004975 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.014971 |
|
|||
|
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003427 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003567 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006589 |
|
|||
|
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.005281 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.008060 |
|
|||
|
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003925 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004594 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010921 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007241 |
|
|||
|
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003345 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004139 |
|
|||
|
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003922 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005196 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.004975 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.014971 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003567 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004594 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010921 |
|
|||
|
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.003556 |
|
|||
|
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003427 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007241 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.009133 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006589 |
|
|||
|
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003345 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.006325 |
|
|||
|
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.005281 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004139 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007585 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.008060 |
|
|||
|
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003922 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006536 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005196 |
|
|||
|
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003925 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007303 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003551 |
|
|||
|
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004631 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004908 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009299 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004459 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015309 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007303 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009299 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009976 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003917 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.004459 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003551 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.012711 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015309 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009976 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.007869 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012441 |
|
|||
|
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004631 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003917 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009190 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012441 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004908 |
|
|||
|
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003959 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004359 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011136 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012342 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003772 |
|
|||
|
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003667 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004477 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003775 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.005675 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006323 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.006863 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009808 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005917 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.005086 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004512 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003223 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006869 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003369 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003943 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006840 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003892 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003232 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004070 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003303 |
|
|||
|
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005396 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003892 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003232 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004070 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003303 |
|
|||
|
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003959 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004359 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011136 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005917 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.005086 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.005675 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006323 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.006863 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009808 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012342 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003772 |
|
|||
|
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003667 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005396 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004477 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003943 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006840 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004512 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003223 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006869 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003369 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003775 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9919
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199359
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003199
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8401 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9840 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1488 % / 0.8672 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8704
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.700108 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.700108 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.032318 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.023137 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198981
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020159
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4739 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4653 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0671 % / 0.4676 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6391
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 16 | | 0.695927 |
|
|||
|
| 3 2 | 2 2 | 10 | | 0.695927 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.016711 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.016711 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199465
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014624
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.839357
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.803842 21.873664
|
|||
|
2 0.839417 22.841692
|
|||
|
|
|||
|
Converged root to diff. -0.000060 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -458.597334496636165
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8737 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3610 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0954 % / 0.5435 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4702
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.699294 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.699294 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003570 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009608 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003570 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004976 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004543 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004976 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011118 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003525 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004543 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009608 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011118 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003525 |
|
|||
|
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.003553 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.009127 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.006323 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007580 |
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006534 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.004973 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.014964 |
|
|||
|
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003426 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003567 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006581 |
|
|||
|
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.005277 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.008056 |
|
|||
|
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003927 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004592 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010918 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007233 |
|
|||
|
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003344 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004136 |
|
|||
|
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003922 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005192 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.004973 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.014964 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003567 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004592 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010918 |
|
|||
|
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.003553 |
|
|||
|
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003426 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007233 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.009127 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006581 |
|
|||
|
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003344 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.006323 |
|
|||
|
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.005277 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004136 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007580 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.008056 |
|
|||
|
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003922 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006534 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005192 |
|
|||
|
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003927 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007308 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003549 |
|
|||
|
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004631 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004906 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009287 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004456 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015286 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007308 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009287 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009967 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003915 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.004456 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003549 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.012711 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015286 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009967 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.007865 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012436 |
|
|||
|
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004631 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003915 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009184 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012436 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004906 |
|
|||
|
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003957 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004355 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011132 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012336 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003771 |
|
|||
|
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003669 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004475 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003775 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.005670 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006321 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.006862 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009806 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005915 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.005084 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004516 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003217 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006866 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003368 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003942 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006839 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003892 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003231 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004068 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003301 |
|
|||
|
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005393 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003892 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003231 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004068 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003301 |
|
|||
|
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003957 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004355 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011132 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005915 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.005084 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.005670 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006321 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.006862 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009806 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012336 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003771 |
|
|||
|
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003669 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005393 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004475 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003942 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006839 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004516 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003217 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006866 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003368 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003775 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9919
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199360
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003197
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8417 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9903 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1481 % / 0.8616 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9015
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.700138 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.700138 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.031771 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.023019 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198988
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020097
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.803842
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.803862 21.874191
|
|||
|
|
|||
|
Converged root to diff. -0.000019 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -458.632889500495480
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8742 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3610 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0954 % / 0.5435 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4702
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.699294 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.699294 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003570 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009608 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003570 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004976 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004543 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004976 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011118 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003525 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004543 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009608 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011118 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003525 |
|
|||
|
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.003553 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.009127 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.006323 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007580 |
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006534 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.004973 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.014964 |
|
|||
|
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003426 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003567 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006581 |
|
|||
|
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.005277 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.008056 |
|
|||
|
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003927 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004592 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010918 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007233 |
|
|||
|
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003344 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004136 |
|
|||
|
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003922 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005192 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.004973 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.014964 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003567 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004592 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010918 |
|
|||
|
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.003553 |
|
|||
|
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003426 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007233 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.009127 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006581 |
|
|||
|
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003344 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.006323 |
|
|||
|
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.005277 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004136 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007580 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.008056 |
|
|||
|
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003922 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006534 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005192 |
|
|||
|
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003927 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007308 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003549 |
|
|||
|
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004631 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004906 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009287 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004456 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015286 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007308 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009287 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009967 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003915 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.004456 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003549 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.012711 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015286 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009967 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.007865 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012436 |
|
|||
|
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004631 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003915 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009184 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012436 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004906 |
|
|||
|
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003957 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004355 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011132 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012336 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003771 |
|
|||
|
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003669 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004475 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003775 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.005670 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006321 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.006862 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009806 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005915 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.005084 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004516 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003217 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006866 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003368 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003942 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006839 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003892 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003231 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004068 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003301 |
|
|||
|
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005393 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003892 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003231 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004068 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003301 |
|
|||
|
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003957 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004355 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011132 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005915 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.005084 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.005670 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006321 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.006862 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009806 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012336 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003771 |
|
|||
|
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003669 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005393 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004475 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003942 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006839 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004516 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003217 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006866 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003368 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003775 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9919
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199360
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003197
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.2680295310
|
|||
|
Total MP2 energy: -459.4204384441
|
|||
|
Total CC2 energy: -459.4207894095
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.6175041 | 16.80314 | 135526.480 | 97.02 |
|
|||
|
| ^1A1 | 2 | 0.8250350 | 22.45034 | 181074.251 | 97.86 |
|
|||
|
| ^1A1 | 3 | 0.8469393 | 23.04639 | 185881.696 | 98.77 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.6031489 | 16.41252 | 132375.882 | 99.13 |
|
|||
|
| ^3A1 | 2 | 0.7325392 | 19.93341 | 160773.764 | 99.65 |
|
|||
|
| ^3A1 | 3 | 0.7774332 | 21.15503 | 170626.859 | 99.64 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.4275300 | 11.63368 | 93831.991 | 98.02 |
|
|||
|
| ^1B1 | 2 | 0.6401840 | 17.42029 | 140504.136 | 98.57 |
|
|||
|
| ^1B1 | 3 | 0.8837528 | 24.04814 | 193961.320 | 98.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.4133302 | 11.24729 | 90715.489 | 99.39 |
|
|||
|
| ^3B1 | 2 | 0.5869203 | 15.97091 | 128814.124 | 99.67 |
|
|||
|
| ^3B1 | 3 | 0.8510932 | 23.15942 | 186793.371 | 99.50 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.4275300 | 11.63368 | 93831.991 | 98.02 |
|
|||
|
| ^1B2 | 2 | 0.6401840 | 17.42029 | 140504.136 | 98.57 |
|
|||
|
| ^1B2 | 3 | 0.8837528 | 24.04814 | 193961.320 | 98.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.4133302 | 11.24729 | 90715.489 | 99.39 |
|
|||
|
| ^3B2 | 2 | 0.5869203 | 15.97091 | 128814.124 | 99.67 |
|
|||
|
| ^3B2 | 3 | 0.8510932 | 23.15942 | 186793.371 | 99.50 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.8464174 | 23.03219 | 185767.145 | 98.64 |
|
|||
|
| ^1A2 | 2 | 0.8469393 | 23.04639 | 185881.681 | 98.61 |
|
|||
|
| ^1A2 | 3 | 0.9471658 | 25.77369 | 207878.871 | 98.66 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.8092904 | 22.02191 | 177618.717 | 99.64 |
|
|||
|
| ^3A2 | 2 | 0.8486471 | 23.09286 | 186256.499 | 99.59 |
|
|||
|
| ^3A2 | 3 | 0.9046168 | 24.61588 | 198540.441 | 99.72 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -458.8032853256
|
|||
|
2 ^1A1 -458.5957544101
|
|||
|
3 ^1A1 -458.5738500790
|
|||
|
1 ^3A1 -458.8176405050
|
|||
|
2 ^3A1 -458.6882502322
|
|||
|
3 ^3A1 -458.6433562287
|
|||
|
1 ^1B1 -458.9932593973
|
|||
|
2 ^1B1 -458.7806054552
|
|||
|
3 ^1B1 -458.5370366020
|
|||
|
1 ^3B1 -459.0074592249
|
|||
|
2 ^3B1 -458.8338690701
|
|||
|
3 ^3B1 -458.5696961815
|
|||
|
1 ^1B2 -458.9932593973
|
|||
|
2 ^1B2 -458.7806054552
|
|||
|
3 ^1B2 -458.5370366020
|
|||
|
1 ^3B2 -459.0074592249
|
|||
|
2 ^3B2 -458.8338690701
|
|||
|
3 ^3B2 -458.5696961815
|
|||
|
1 ^1A2 -458.5743720082
|
|||
|
2 ^1A2 -458.5738501460
|
|||
|
3 ^1A2 -458.4736235724
|
|||
|
1 ^3A2 -458.6114989782
|
|||
|
2 ^3A2 -458.5721423509
|
|||
|
3 ^3A2 -458.5161725911
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.2680295310
|
|||
|
Total RSTAR energy: -459.4207894095
|
|||
|
Total CCSD energy: -459.4345578577
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.6073455 | 16.52671 | 133296.924 | 95.12 |
|
|||
|
| ^1A1 | 2 | 0.8144295 | 22.16176 | 178746.621 | 95.79 |
|
|||
|
| ^1A1 | 3 | 0.8420404 | 22.91308 | 184806.499 | 97.61 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.5942661 | 16.17080 | 130426.325 | 98.67 |
|
|||
|
| ^3A1 | 2 | 0.7280563 | 19.81142 | 159789.897 | 99.37 |
|
|||
|
| ^3A1 | 3 | 0.7736628 | 21.05243 | 169799.348 | 99.42 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.4243696 | 11.54769 | 93138.371 | 97.17 |
|
|||
|
| ^1B1 | 2 | 0.6366686 | 17.32463 | 139732.606 | 97.55 |
|
|||
|
| ^1B1 | 3 | 0.8746372 | 23.80009 | 191960.671 | 96.24 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.4107812 | 11.17792 | 90156.045 | 99.20 |
|
|||
|
| ^3B1 | 2 | 0.5848191 | 15.91374 | 128352.960 | 99.49 |
|
|||
|
| ^3B1 | 3 | 0.8434827 | 22.95233 | 185123.055 | 99.09 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.4243696 | 11.54769 | 93138.371 | 97.17 |
|
|||
|
| ^1B2 | 2 | 0.6366686 | 17.32463 | 139732.606 | 97.55 |
|
|||
|
| ^1B2 | 3 | 0.8746372 | 23.80009 | 191960.671 | 96.24 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.4107812 | 11.17792 | 90156.045 | 99.20 |
|
|||
|
| ^3B2 | 2 | 0.5848191 | 15.91374 | 128352.960 | 99.49 |
|
|||
|
| ^3B2 | 3 | 0.8434827 | 22.95233 | 185123.055 | 99.09 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.8405793 | 22.87333 | 184485.834 | 97.33 |
|
|||
|
| ^1A2 | 2 | 0.8420396 | 22.91306 | 184806.333 | 97.27 |
|
|||
|
| ^1A2 | 3 | 0.9413400 | 25.61516 | 206600.243 | 97.43 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.8058133 | 21.92730 | 176855.573 | 99.40 |
|
|||
|
| ^3A2 | 2 | 0.8415240 | 22.89903 | 184693.177 | 99.16 |
|
|||
|
| ^3A2 | 3 | 0.9010765 | 24.51954 | 197763.421 | 99.49 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -458.8272123793
|
|||
|
2 ^1A1 -458.6201283188
|
|||
|
3 ^1A1 -458.5925174836
|
|||
|
1 ^3A1 -458.8402917878
|
|||
|
2 ^3A1 -458.7065015118
|
|||
|
3 ^3A1 -458.6608950932
|
|||
|
1 ^1B1 -459.0101882123
|
|||
|
2 ^1B1 -458.7978892528
|
|||
|
3 ^1B1 -458.5599206756
|
|||
|
1 ^3B1 -459.0237766886
|
|||
|
2 ^3B1 -458.8497387347
|
|||
|
3 ^3B1 -458.5910751468
|
|||
|
1 ^1B2 -459.0101882123
|
|||
|
2 ^1B2 -458.7978892528
|
|||
|
3 ^1B2 -458.5599206756
|
|||
|
1 ^3B2 -459.0237766886
|
|||
|
2 ^3B2 -458.8497387347
|
|||
|
3 ^3B2 -458.5910751468
|
|||
|
1 ^1A2 -458.5939785406
|
|||
|
2 ^1A2 -458.5925182409
|
|||
|
3 ^1A2 -458.4932178767
|
|||
|
1 ^3A2 -458.6287445674
|
|||
|
2 ^3A2 -458.5930338155
|
|||
|
3 ^3A2 -458.5334814018
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.2680295310
|
|||
|
Total RSTAR energy: -459.4345578577
|
|||
|
Total CC3 energy: -459.4367512477
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.6065573 | 16.50526 | 133123.937 | 94.55 |
|
|||
|
| ^1A1 | 2 | 0.8133220 | 22.13162 | 178503.541 | 95.45 |
|
|||
|
| ^1A1 | 3 | 0.8398408 | 22.85323 | 184323.758 | 97.30 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.5936773 | 16.15478 | 130297.112 | 98.52 |
|
|||
|
| ^3A1 | 2 | 0.7270577 | 19.78425 | 159570.728 | 99.33 |
|
|||
|
| ^3A1 | 3 | 0.7724456 | 21.01931 | 169532.201 | 99.38 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.4236339 | 11.52766 | 92976.883 | 96.92 |
|
|||
|
| ^1B1 | 2 | 0.6349058 | 17.27667 | 139345.714 | 97.41 |
|
|||
|
| ^1B1 | 3 | 0.8733373 | 23.76472 | 191675.386 | 95.92 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.4101475 | 11.16068 | 90016.976 | 99.13 |
|
|||
|
| ^3B1 | 2 | 0.5835077 | 15.87805 | 128065.144 | 99.47 |
|
|||
|
| ^3B1 | 3 | 0.8425503 | 22.92696 | 184918.418 | 99.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.4236339 | 11.52766 | 92976.883 | 96.92 |
|
|||
|
| ^1B2 | 2 | 0.6349058 | 17.27667 | 139345.714 | 97.41 |
|
|||
|
| ^1B2 | 3 | 0.8733373 | 23.76472 | 191675.386 | 95.92 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.4101475 | 11.16068 | 90016.976 | 99.13 |
|
|||
|
| ^3B2 | 2 | 0.5835077 | 15.87805 | 128065.144 | 99.47 |
|
|||
|
| ^3B2 | 3 | 0.8425503 | 22.92696 | 184918.418 | 99.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.8386244 | 22.82013 | 184056.774 | 97.17 |
|
|||
|
| ^1A2 | 2 | 0.8398408 | 22.85323 | 184323.739 | 96.90 |
|
|||
|
| ^1A2 | 3 | 0.9394621 | 25.56406 | 206188.086 | 97.31 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.8038617 | 21.87419 | 176427.259 | 99.36 |
|
|||
|
| ^3A2 | 2 | 0.8394168 | 22.84169 | 184230.680 | 98.99 |
|
|||
|
| ^3A2 | 3 | 0.8994001 | 24.47392 | 197395.499 | 99.47 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -458.8301939543
|
|||
|
2 ^1A1 -458.6234292644
|
|||
|
3 ^1A1 -458.5969104052
|
|||
|
1 ^3A1 -458.8430739180
|
|||
|
2 ^3A1 -458.7096935083
|
|||
|
3 ^3A1 -458.6643056973
|
|||
|
1 ^1B1 -459.0131173951
|
|||
|
2 ^1B1 -458.8018454537
|
|||
|
3 ^1B1 -458.5634139232
|
|||
|
1 ^3B1 -459.0266037244
|
|||
|
2 ^3B1 -458.8532435108
|
|||
|
3 ^3B1 -458.5942009315
|
|||
|
1 ^1B2 -459.0131173951
|
|||
|
2 ^1B2 -458.8018454537
|
|||
|
3 ^1B2 -458.5634139232
|
|||
|
1 ^3B2 -459.0266037244
|
|||
|
2 ^3B2 -458.8532435108
|
|||
|
3 ^3B2 -458.5942009315
|
|||
|
1 ^1A2 -458.5981268714
|
|||
|
2 ^1A2 -458.5969104910
|
|||
|
3 ^1A2 -458.4972891924
|
|||
|
1 ^3A2 -458.6328895005
|
|||
|
2 ^3A2 -458.5973344966
|
|||
|
3 ^3A2 -458.5373511665
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 284.673 86.516
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 16 08:14:53 2020
|
|||
|
Host name : nazare094.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 4 minutes 45 seconds
|
|||
|
Total wall time used in DALTON: 1 minute 27 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 16 08:14:53 2020
|
|||
|
Host name : nazare094.cluster
|